1 Basic Substance Search Techniques. 2 REGISTY and CAplus File Registry SUBSTANCES File CAPlus...

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Basic Substance Search Techniques

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REGISTY and CAplus

File RegistrySUBSTANCES

File CAPlusDOCUMENTS

RegistryNumbers

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REGISTRY and CAplus• REGISTRY - substance identification information

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• CAPlus - source (document) information

REGISTY and CAplus

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REGISTRY Overview

• The REGISTRY file contains records for chemical substances registered by CAS from 1907 to the present.

• All types of chemical substances are indexed in the file: coordination compounds inorganic compounds metals and alloys organic compounds polymers nucleic acid and peptide sequences

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Organic48%

Polymers3%

Tabular Inorganics1%

Coordination5%

Alloys2%

Biosequences41%

REGISTRY Overview

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REGISTRY Overview

• The REGISTRY file is a chemical structure and dictionary database containing unique substance records as identified by the CAS Registry System.

• Each substance has its own CAS Registry Number

• 1 RN 1 Substance

1 Substance 1 (or plus) RN

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REGISTRY Overview

RNs Structure:

xxxxxx-yy-z

x - continuosly increasing number

y - 0 - 99 counter

z - random number (0 - 9) computer assigned

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REGISTRY Overview

03 JAN 2006 871080-87-4 (about 84 milions)

08 Apr 2005 848170-57-0 (about 82 milions)

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REGISTRY Record

Chemical names of all kinds

RN 26159-34-2 REGISTRYCN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, (.alpha.S)- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, (S)-CN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, L-(-)- (8CI)OTHER NAMES:CN AleveCN ApranaxCN Naprosyn sodiumCN Naproxen sodiumCN Sodium (+)-6-methoxy-2-naphthalenepropionateCN Sodium d-2-(6-methoxy-2-naphthyl)propionateCN Sodium naprosynCN Sodium naproxen

continued on next page

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Formula, structure, properties and other information:

FS STEREOSEARCHMF C14 H14 O3 . NaCI COMLC STN Files: ADISINSIGHT, AGRICOLA, ANABSTR, BEILSTEIN*, BIOBUSINESS, BIOSIS, BIOTECHNO, CA, CANCERLIT, CAPLUS, CBNB, CHEMCATS, CHEMLIST, CIN, CSCHEM, DIOGENES, DRUGPAT, EMBASE, IMSDIRECTORY, IPA, MEDLINE, MRCK*, PHAR, PROMT, RTECS*, TOXLINE, TOXLIT, USAN, USPATFULL (*File contains numerically searchable property data) Other Sources: EINECS** (**Enter CHEMLIST File for up-to-date regulatory information)CRN (22204-53-1)

Absolute stereochemistry. Rotation (+).


REGISTRY Record

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Me

MeO

CO2HS

Na

REGISTRY Record


275 REFERENCES IN FILE CA (1907 TO DATE)

277 REFERENCES IN FILE CAPLUS (1907 TO DATE)

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=> help directory

=> help sfields => help dfields => help format => help properties

Properties in Registry

=> help calc => help eprop

=> help ic

=> help set units

=> help qrd

Usefull HelpsUsefull Helps

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=> e property data/faE1 1232 PR/FAE2 1232 PREFERRED REGISTRY NUMBER/FAE3 19036636 --> PROPERTY DATA/FAE3 19036636 --> PROPERTY DATA/FAE4 39936005 REF.CA/FAE5 573703 REF.CAD/FAE6 1448140 REF.CAOLD/FA. . . . . . . . . . . . . . . .E27 77084053 SOURCE OF REGISTRATION/FA77084053 SOURCE OF REGISTRATION/FA

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Source of registration in Registry=> e a/sr

**** START OF FIELD ****

E24 76 AMERICAN SOCIETY OF HOSPITAL PHARMACISTS/SR

E25 2694316426943164 CA/SRCA/SR

E26 72436 CA INDEX GUIDE OR RING SYSTEMS HANDBOOK/SR

E27 455238 CAOLD/SR

E28 105409105409 CAS CLIENT SERVICES/SRCAS CLIENT SERVICES/SR

E29 33181 CHEMICAL CATALOG/SR

E30 35014583501458 CHEMICAL LIBRARY/SRCHEMICAL LIBRARY/SR (also National Cancer Institute, NSC Number)

E31 898 ENVIRONMENT CANADA (EC)/SR

E32 27650 EUROPEAN UNION (EU)/SR

E33 4552563345525633 GENBANK/SRGENBANK/SR

E34 2998 OTHER STN DATABASES/SR

E35 83844 REACTION DATABASE/SR

E36 488 US ADOPTED NAMES COUNCIL (USAN)/SR

E37 3102 US ENVIRONMENTAL PROTECTION AGENCY (US EPA)/SR

E38 4180 US NATIONAL LIBRARY OF MEDICINE (NLM)/SR

E39 207 WORLD HEALTH ORGANIZATION (WHO)/SR

**** END OF FIELD ****

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Source of registration in RegistryRN 502486-72-8 REGISTRY

CN Cyclohexanepropanenitrile, .beta.,.beta.-diethyl- (9CI) (CA INDEX NAME)

OTHER NAMES:

CN NSC 103382CN NSC 103382

FS 3D CONCORD

MF C13 H23 N

SR Chemical LibrarySR Chemical Library

**PROPERTY DATA AVAILABLE IN THE 'PROP' FORMAT**

Et

Et

CNC CH2

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Calculated data

Experimental data

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REGISTRY has been enhanced with additional property values

• Nearly 495 million calculated properties• Over 1.75 million experimental properties

– Over 1.3 million single component substances in REGISTRY have been enriched with “tags” pointing to additional experimental data and CA references

• Over 180 different physical and chemical properties added


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Calculated data

Values for the calculated physical properties in the REGISTRY file were determined using CAS connection tables and software developed byAdvanced Chemistry Development, Inc.

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Calculated data

pKa for the most acidic and most basic centers in the molecule

Number of Hydrogen Donors / Acceptors

Number of Rotatable Bonds

Molecular Weight

Molar Solubility in water at various pHs

logP/logD (water-octanol partition coefficients)


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Calculated data

* Bioconcentration factor * Boiling point * Enthalpy of Vaporization * Flash point * Organic Carbon Adsorption Coefficient (Koc) * Vapor pressure

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Calculated data

Property Search Example Units ---------- ----------------- ------- Freely Rotatable Bonds S 2-5/FRB --- Hydrogen Donors S HD<=5 --- Hydrogen Acceptors S 1-3/HAC --- LogD S 2.21/LOGD --- LogP S LOGP<=3 --- Molar Solubility S SLB.MOL>=1 MOL/L Molecular Weight S MW<200 --- pKa S PKA<=-0.62 ---

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Experimental data

The source of experimental property data in the REGISTRY file is the SPRESI database produced by ZIC/VINITI and offered by Infochem. The data added to the REGISTRY file are from the journal and patent literature in the time period 1975-.

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Properties in RegistryExperimental data:

• Boiling Point • Density • Melting Point Polymorph Sublm Decomp • Optical Rotatory Power • Refractive Index• Electric Conductance• Electric Conductivity• Electric Resistance• Electric Resistivity• Glass Transition Temperature• Magnetic Moment• Median Letal Dose (LD50)• Tensile Strength

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Experimental data

Experimental Property Example Default Units ----------------------- ------- ------------- Boiling Point S 150-155/BP deg C Density S DEN>=1.002 g/cm**3 Melting Point S MP<=30 deg C Optical Rotatory Power S 70-80/ORP deg Refractive Index S 1.427/RI ---

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=> mp/fa and logp/fa 687370 MP/FA 12943949 LOGP/FAL2 609188 MP/FA AND LOGP/FA => d ide prop

Search example


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Spectra now available

• Over 114,000 C-13 NMR spectra for 80,000 substances • 28,000 IR absorption spectra for 16,000 substances• Field Availability (/FA) field:

– Carbon-13 NMR spectra – IR absorption spectra– IR spectra– Mass spectra– NMR spectra– Spectra


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=> e carbon/faE1 15245183 BP/FAE2 84016392 CA INDEX NAME/FAE3 0 --> CARBON/FAE4 80227 CARBON-13 NMR SPECTRA/FA

=> e4L1 80227 "CARBON-13 NMR SPECTRA"/FA

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=> d eprops L1 ANSWER 1 OF 80227 REGISTRY COPYRIGHT 2006 ACS on STN Experimental Properties (EPROP) PROPERTY (CODE) | VALUE | NOTE =====================+========+==========Carbon-13 NMR Spectra|Spectrum|(1) WSS (1) Spectral data were obtained from Wiley Subscription Services, Inc. (US) Experimental Property Tags (ETAG) PROPERTY | NOTE ==================+=======Proton NMR Spectra|(1) CAS (1) Yu, Jiangbo; Inorganic Chemistry 2005 V44(5) P1611-1618 CAPLUS


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Properties in Registry=> D ACC 849798-42-1 N.W ANSWER 1 REGISTRY COPYRIGHT 2006 ACS on STN Carbon-13 NMR Spectra / BINARY DATA / 04001.JPGSpectrum ID: CC-03-C_SPC-15856Temperature: 298 deg CSolvent: chloroform-d (865-49-6)Standard: tetramethylsilaneSpectrometer: JEOL FX-60Source: Spectral data are provided by Wiley Subscription Services, Inc. (US) COPYRIGHT 2006 ACS on STN START LOCAL KERMIT RECEIVE PROCESS BINARY DATA HAS BEEN DOWNLOADED TO MULTIPLE FILES 'IMAGEnnn.JPG'

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Experimental property data tags (ETAG) show which references have property information

=> S L1 AND X-RAY DIFFRACTION PATTERN/ETAG

68 X-RAY DIFFRACTION PATTERN/ETAG

L2 1 L1 AND X-RAY DIFFRACTION PATTERN/ETAG

=> D RN IN HIT

L2 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2005 ACS on STN

RN 757235-20-4 REGISTRY

IN Aluminum, . . . . . . .

Experimental Property Tags (ETAG)

PROPERTY | NOTE

=========================+=======

X-Ray Diffraction Pattern|(1) CAS

(1) Cheng, Jung-An; Chemistry of Materials 2004 V16(15) P2862-2868

CAPLUS

Use EPROPS if you need to search all experimental property fields.

Click the hyperlink to view the related CAplus record. (STN® on the WebSM or STN Express, Version 8.0.)


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Click on the Full-text link in the CAplus record to see experimental data

ANSWER 1 CAPLUS COPYRIGHT 2005 ACS on STN

AN 2004:528452 CAPLUS Full-text

DN 141:284916

TI . . . . . . . . . . . . . . .

AU Cheng, Jung-An; Chen, Chin H.; Liao, Chi Hung

. . . . . . . . . . . . . .


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CAplus Overview• The CAplus file covers publications worldwide in all areas

of chemistry from 1907 to the present. File coverage includes applied chemistry, biological, organic, inorganic, analytical, and chemical engineering research.

• The CAplus file contains records selected fromInternational journal publications – approximately

8000 journals from >150 countriesPatents published by 50 countries and 2 international

organizationsReferences to every item listed in the tables of

contents of 1400 of the most often cited chemical journals (core journals)

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CAplus Overview

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CAplus RecordBibliographic part:

AN 2000:500182 CAPLUSDN 133:281729TI Selective cyclooxygenase-2 inhibitors: heteroaryl modified 1,2-diarylimidazoles are potent, orally active antiinflammatory agentsAU Khanna, Ish K.; Yu, Yi; Huff, Renee M.; Weier, Richard M.; Xu, Xiangdong; Koszyk, Francis J.; Collins, Paul W.; Cogburn, J. Nita; Isakson, Peter C.; Koboldt, Carol M.; Masferrer, Jaime L.; Perkins, William E.; Seibert, Karen; Veenhuizen, Amy W.; Yuan, Jinhua; Yang, Dai- Chang; Zhang, Yan Y.


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Bibliographic part:

CS Discovery Medicinal Chemistry and Inflammatory Disease Research, Pharmacia Corporation, Skokie, IL, 60077, USASO J. Med. Chem. (2000), 43(16), 3168-3185 CODEN: JMCMAR; ISSN: 0022-2623PB American Chemical SocietyDT JournalLA EnglishCC 28-9 (Heterocyclic Compounds (More Than One Hetero Atom)) Section cross-reference(s): 1, 7


CAplus Record

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Abstract:

GI

AB A series of heteroaryl modified 1,2- diarylimidazoles has been synthesized and found to be potent and highly selective (1000-9000-fold) inhibitors of the human COX-2. 3-Pyridyl-derived COX-2 selective inhibitor I exhibited excellent activity in

o o o series of diarylimidazoles are discussed.


N

N

N

CF3N

N

CF3

S

NM

SO2Me SO2NH2

e

I II

CAplus Record

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Indexing:

ST diarylimidazole prepn cyclooxygenase inhibitor; imidazole aryl prepn cyclooxygenase inhibitor; inflammation inhibitor arylimidazole; structure activity arylimidazole inflammation inhibitorIT Structure-activity relationship (antiinflammatory; prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure-activity relationship of arylimidazoles)IT Anti-inflammatory agents (prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure- activity relationship of arylimidazoles)


CAplus Record

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Indexing:

IT 39391-18-9 RL: BPR (Biological process); BIOL (Biological study); PROC (Process) (cyclooxygenase-2; prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure-activity relationship of arylimidazoles)IT 177660-77-4P 177660-79-6P 177660-84-3P 177660-88-7P 298204-66-7P RL: BAC (Biological activity or effector, except adverse); RCT (Reactant); SPN (Synthetic preparation); BIOL (Biological study); PREP (Preparation) (prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure- activity relationship of arylimidazoles)


CAplus Record

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IT 177660-66-1P 177660-72-9P 177660-73-0P 177660-78-5P 177660-80-9P 177660-81-0P 177660-82-1P 177660-83-2P 177660-85-4P 177660-86-5P 177660-89-8P 177660-90-1P 177660-91-2P 177660-92-3P 177660-93-4P

o o o 194467-37-3P 194467-38-4P 194467-39-5P 194467-40-8P 194467-41-9P 194467-42-0P 194467-44-2P 194467-60-2P 194467-62-4P 194467-64-6P 298204-42-9P 298204-43-0P 298204-44-1P 298204-47-4P 298204-49-6P 298204-52-1P 298204-67-8P 298204-68-9P 298204-69-0P 298204-70-3P 298204-71-4P RL: BAC (Biological activity or effector, except adverse); SPN (Synthetic preparation); BIOL (Biological study); PREP (Preparation) (prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure-activity relationship of arylimidazoles)


Indexing:

CAplus Record

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Indexing:

IT 70-23-5 70-57-5, 5-Methylnicotinamide 100-54-9, 3-Cyanopyridine 104-96-1, 4-(Methylthio)aniline 110-13-4, Acetonylacetone 431-35-6, 3-Bromo-1,1,1-trifluoroacetone 693-95-8, 4-Methylthiazole 920-37-6 1003-67-4, 4-Picoline N-oxide 1122-72-1 2065-75-0, Bromomalonaldehyde 2208-07-3 2369-19-9 3222-56-8, 2-Methylnicotinic acid 6325-93-5 13472-85-0 20826-03-3 20826-04-4 21917-76-0 26562-24-3 30766-22-4, Methyl 5-hydroxynicotinate 35166-33-7 177662-76-9 RL: RCT (Reactant) (prepn., cyclooxygenase-2 inhibitory and antiinflammatory activity, and structure-activity relationship of arylimidazoles)

o o o continued on next page

CAplus Record

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RE.CNT 56RE(1) Allison, M; New Engl J Med 1992, V327, P749 MEDLINE(2) Ankersen, M; Acta Chem Scand 1989, V43, P793 CAPLUS(3) Bohl, D; Int J Clin Pharmacol Ther Toxicol 1990, V28, P416 MEDLINE(4) Boltze, V; Arzneim-Forsch 1980, V30, P1314(5) Brogden, R; Drugs 1978, V16, P97 CAPLUS(6) Celecoxib; Drugs Future 1997, V22, P711(7) Clive, D; New Engl J Med 1984, V310, P563 CAPLUS(8) Comins, D; J Org Chem 1990, V55, P69 CAPLUS(9) Cornforth, J; J Chem Soc 1948, P1969(10) Engelhardt, G; Inflam Res 1995, V44, P423 CAPLUS

ooo(56) Xie, W; Proc Natl Acad Sci U S A 1991, V88, P2692 CAPLUS

Cited references:

CAplus Record

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Chemical Name Searching

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3. Locate relevant references.

2. Locate the CAS RN of interest.

1. Logon to STN

Search Strategy

4. Logoff from STN.

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STN Command Line Format

• The general format for entering a command on STN is=> Command Instructions <Enter key>

• For example, to enter the REGISTRY database:=> FILE REGISTRY <Enter key>

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Tools for Online Searching

Use this command When you want to Format Example

FILE Enter a file

=> FILE REGISTRY

E (EXPAND) Open the database index at a term to see if it is in the database

=> E ASPIRIN/CN

S (SEARCH) Search for records containing your search term(s) and create a n answer set (L#) of those records

=> S ASPIRIN/CN

D (DISPLAY) Look at answers => D L1 1 IDE

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The DISPLAY command requires three pieces of instruction:

The default for each of these items in REGISTRY is:

Answer set L -number

Last L-number created

Number(s) of answers

First answer of the answer set

Answer number input options:

1, 5 displays answers 1 and 5

1–5 displays answers 1–5

Format

IDE (substance identification information)

Tools for Online Searching

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Chemical Name Search

Who sells naphthol AS-OL phosphate?

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=> fil reg => naphthol as-ol phosphate/cnL1 1 NAPHTHOL AS-OL PHOSPHATE/CN

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L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2002 ACSRN 84522-15-6 REGISTRYCN 2-Naphthalenecarboxamide, N-(2-methoxyphenyl)-3- (phosphonooxy)- (9CI) (CA INDEX NAME)OTHER NAMES:CN Naphthol AS-OL phosphateFS 3D CONCORDMF C18 H16 N O6 PCI COMSR Commission of European CommunitiesLC STN Files: CA, CAPLUS, CHEMCATS, CHEMLIST, CSCHEM

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=> fil chemcats => l1L2 3 L1 => d 1-3 all

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L2 ANSWER 1 OF 3 CHEMCATS COPYRIGHT 2002 ACSAccession No. (AN): 2000:195495 CHEMCATSCatalog Name (CO): SIGMAPublication Date (PD): 30 Oct 2001Order Number (ON): N0393Chemical Name (CN): Naphthol AS-OL phosphateCAS Registry No. (RN): 84522-15-6

PRICES Quantity : 1 1G, Price: inquire:N0393-1G

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SIGMA-ALDRICH S.r.l.Via Gallarate, 154Numero Verde: 167-827018Milano, 20151Italy Phone: 39 2 3341 7310Fax: 39 2 3801 0737Email: [email protected]

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L2 ANSWER 2 OF 3 CHEMCATS COPYRIGHT 2002 ACSAccession No. (AN): 1998:291237 CHEMCATSCatalog Name (CO): Research Organics Catalog of BiochemicalsPublication Date (PD): 1 Feb 2000Order Number (ON): 0352NChemical Name (CN): Naphthol AS-OL phosphateCAS Registry No. (RN): 84522-15-6

PRICES Quantity : N/A, Price: contact supplier

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=> fil cschem => l1L3 1 L1

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L3 ANSWER 1 of 1 CSCHEM COPYRIGHT 2002 CHEM SOURCESAN 116830 CSCHEMRN 84522-15-6CN NAPHTHOL-AS-OL-PHOSPHATECOC INSUS CO ICN Biomedicals, Inc. NSKJP Nippon Shokubai Co., Ltd. Osaka Head Office REO Research Organics, Inc. (BLK) SIGUS Sigma Chemical Company

=> sel coc SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L4 SEL L3 1- COC : 4 TERMS

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=> fil cscorp => l4L5 4 L4 => d 1-4 all

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L5 ANSWER 3 OF 4 CSCORP COPYRIGHT 2002 CHEM SOURCESAN 3900 CSCORP FS INTERNATIONALCOC NSKJPCO Nippon Shokubai Co., Ltd. Osaka Head Office

CO ICN Biomedicals S.r.l.CA Palazzo Canova 20090 Segrate-MI Italy - Centro Direzionale Milano 2 (SALES) Phone: 800 011643 Telefax: 800 255 220

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What has been reported on the substance called 3-hydroxytamoxifen?


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=> fil reg=> E 3-HYDROXYTAMOXIFEN/CNE1 1 3-HYDROXYSULFOLANE-4-SULFONIC ACID SODIUM SALT/CNE2 1 3-HYDROXYTACRINE/CNE3 1 --> 3-HYDROXYTAMOXIFEN/CNE4 1 3-HYDROXYTERPHENYLLIN/CNE5 1 3-HYDROXYTERPHENYLLIN TETRAACETATE/CNE6 1 3-HYDROXYTETRACOSANOIC ACID/CNE7 1 3-HYDROXYTETRADECANAL/CNE8 1 3-HYDROXYTETRADECANE-1-SULFONIC ACID SULTONE/CNE9 1 3-HYDROXYTETRADECANEDIOIC ACID/CNE10 1 3-HYDROXYTETRADECANOIC ACID/CNE11 1 3-HYDROXYTETRADECENEDIOIC ACID/CNE12 1 3-HYDROXYTETRAHYDROFURAN/CN

Which kind of indexing is used in CN Field?


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=> S 3-HYDROXYTAMOXIFEN/CN

OR

=> S E3L1 1 3-HYDROXYTAMOXIFEN/CN


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=> D L1 1 IDEL1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2000 ACSRN 82413-20-5 REGISTRYCN Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy] phenyl]-2-phenyl-1-butenyl]- (9CI) (CA INDEX NAME)

o o oOTHER NAMES:CN 3-Hydroxytamoxifen

o o oDouble bond geometry as shown.

Et

Me2N Ph

HO

O

E

OR: => D L1


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1. Enter CAplus

=> FILE CAPLUS

2. Search the CAS RN

=> S L1L2 147 L1


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=> D SCANTI Treatment of psoriasisST psoriasis treatment calmodulin antagonist; tamoxifen metabolite psoriasis treatment; droloxifene metabolite psoriasis treatmentIT Pharmaceutical dosage forms (calmodulin antagonists in, for psoriasis treatment)

o o oIT 522-51-0, Dequalinium chloride 6707-58-0, Dequalinium 22260-51-1, Bromocriptine mesylate 22916-47-8, Miconazole 25614-03-3, Bromocriptine 30484-77-6 31750-48-8, N-Desmethyl tamoxifen 52468-60-7, Flunarizine 68047-06-3, 4-Hydroxy tamoxifen 82413-20-5, Droloxifene 83647-33-0 157568-01-9 RL: BIOL (Biological study) (as calmodulin antagonist for psoriasis treatment)

HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):1


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o o oTI Two-step method for the production of E-1-[4'-(2-dimethylaminoethoxy)phenyl]-1-(3'- hydroxyphenyl)-2-phenyl-1-butene (droloxifene)ST droloxifene two step prepn; antiestrogenic prepn droloxifen

o o oIT 82413-20-5P, Droloxifene RL: SPN (Synthetic preparation); THU (Therapeutic use); BIOL (Biological study); PREP (Preparation); USES (Uses) (two-step method for the prodn. Of droloxifene)



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Tips for Chemical Name Searching

If the chemical name contains:

SuperscriptsSubscriptsItalic letters/numbers

DICHLOROMETHANE-D2

Then your action is:

Ignore the italicization or the fact that a character is super/subscripted

=> S DICHLOROMETHANE-D2/CN

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Greek letters:α- ACETYLNAPHTHALENE


Spell out the name of the Greek letter and place a period before and after the name of the Greek letter

=> S .ALPHA.-ACETYLNAPHTHALENE/CN


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Primes (apostrophes)

N,N’-DIMETHYL-1,2-ETHANEDIAMINE


Place quotation marks (“ ”) around the entire name

=> S “N,N’-DIMETHYL-1,2-ETHANEDIAMINE”/CN


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Parentheses

2-(1-ACETOXYETHYL)FURAN


Place quotation marks (“ ”) around the entire name

=> S “2-(1-ACETOXYETHYL)FURAN”/CN


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Brackets

BENZO[B]THIOPHENE


Replace brackets with parentheses and place quotation marks (“ ”) around the entire name

=> E “BENZO(B)THIOPHENE”/CN


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Tips for Trade Name SearchingRULES

Letters followed by numbers:

=> S SR 344/CN

Numbers followed by letters:

=> S 25055N

Letters between numbers:

=> S 23F203

Examples: M 0967E, D 450HF30, CS 03DE-FT2A

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Skills Practice

Find RNs:

Dichloromethane-d2

6,7-Dihydro-1H-cyclopenta[gh]perimidine

N,N',N''-Trinitroso-1,3,5-hexahydrotriazine

Tricyclo[6.2.0.02,10]decane

,,-Trifluorostyrene

GR117289X

1-4-Corticotropin

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Modify the search question:

Locate references discussing the preparation of 3-hydroxytamoxifen?

CAS ROLESCAS ROLES

CAS Roles

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• A Quick Reference Card on CAS Roles is available:

http://info.cas.org/ONLINE/QR/casroles.pdf

• The CAS Roles on STN User Guide contains a complete description of CAS Roles, search strategies, and a list of compound class index headings to which CAS Roles are applied.

http://www.cas.org/ONLINE/UG/roles.pdf

CAS Roles

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• Powerful CAS indexing terms that enable you to search for precise information on substances

• Assigned to every indexed substance and to every indexed substance and to

controlled index terms for classes of compoundscontrolled index terms for classes of compounds

CAS Roles

Introduced in 1994

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• CAS Roles are assigned to

– every chemical substance indexed via CAS RN

• e.g. 50-00-0, formaldehyde

– controlled index terms for classes of compounds

• e.g., aldehydes, immunoglobulins, and fluoropolymers

• As many roles as necessary are used

CAS Roles

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TI Synthesis of stereoselective exocyclic double bonds by the use of palladium catalystsIT Double bond Stereochemistry (synthesis of stereoselective exocyclic double bonds by the use of palladium catalysts)IT Alkenes, preparation RL: SPN (Synthetic preparation); PREP (Preparation)RL: SPN (Synthetic preparation); PREP (Preparation) (synthesis of stereoselective exocyclic double bonds by the use of palladium catalysts)IT 7440-05-3, Palladium, uses RL: CAT (Catalyst use); USES (Uses)RL: CAT (Catalyst use); USES (Uses) (synthesis of stereoselective exocyclic double bonds by the use of palladium catalysts)

CAS ROLES linked to substances (same IT)CAS ROLES linked to substances (same IT)

CAS Roles

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CAS Roles ANST Analytical Study ANT Analyte AMX Analytical Matrix ARG Analytical Reagent Use ARU Analytical Role, Unclassified

BIOL Biological Study ADV Adverse Effect, Including Toxicity AGR Agricultural Use BAC Biological Activity or Effector, Except Adverse (1) BCP Biochemical Process (2) BMF Bioindustrial Manufacture BOC Biological Occurrence BPN Biosynthetic PreparationBPN Biosynthetic Preparation BPR Biological Process (1) BSU Biological Study, Unclassified BUU Biological Use, Unclassified COS Cosmetic Use (2) DGN Diagnostic Use (2) DMA Drug Mechanism of Action (2) FFD Food or Feed Use MFM Metabolic Formation NPO Natural Product Occurrence (2) PAC Pharmacological Activity (2) PKT Pharmacokinetics (2) THU Therapeutic Use

CMBI Combinatorial Study (2) CPN Combinatorial Preparation (2) CRT Combinatorial Reactant (2) CRG Combinatorial Reagent (2) CST Combinatorial Study (2) CUS Combinatorial Use (2

FORM Formation, Nonpreparative FMU Formation, Unclassified GFM Geological or Astronomical Formation MFM Metabolic Formation (1)

OCCU Occurrence BOC Biological Occurrence (1) GOC Geological or Astronomical Occurrence NPO Natural Product Occurrence(2) OCU Occurrence, Unclassified POL Pollutant

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CAS Roles PREP Preparation BMF Bioindustrial Manufacture BPN Biosynthetic PreparationBPN Biosynthetic Preparation BYP Byproduct CPN Combinatorial Preparation(2) IMF Industrial Manufacture PNU Preparation, Unclassified PUR Purification or Recovery SPN Synthetic Preparation

PROC Process BCP Biochemical Process (2) BPR Biological Process (1) GPR Geological or Astronomical Process PEP Physical, Engineering, or Chemical Process CPS Chemical Process (2) EPR Engineering Process (2) PYP Physical Process (2) REM Removal or Disposal

RACT Reactant or Reagent(2,3) RCT Reactant (3) CRT Combinatorial Reactant(2) RGT Reagent (2) CRG Combinatorial Reagent (2)

USES Uses AGR Agricultural Use ARG Analytical Reagent Use BUU Biological Use, Unclassified CAT Catalyst Use COS Cosmetic Use (2) CUS Combinatorial Use (2) DEV Device Component Use DGN Diagnostic Use (2) FFD Food or Feed Use MOA Modifier or Additive Use NUU Other Use, Unclassified (4) POF Polymer in Formulation TEM Technical or Engineered Material Use THU Therapeutic Use

Standing alone roles MSC MiscellaneousPRP Properties

81

Super Roles

• 9 Super Roles (4 letter codes)– ANST Analytical Study– BIOL Biological Study– CMBI Combinatorial Study– FORM Formation, Nonpreparative– MSC* Miscellaneous– OCCU Occurrence– PREP Preparation– PROC Process– PRP* Properties– RACT Reactant or Reagent– USES Uses

82

Specific Roles

• Specific Roles (3 letter codes)– most up-posted to the 9 super roles– Example: CAT Catalyst also posted to USES– not up-posted:

MSC Miscellaneous PRP Properties

83

Customizing Role Display

=> SET ROLESENTER OFF, CODES OR (TEXT):CODESSET COMMAND COMPLETED

L1 ANSWER 1 OF 36968 CAPLUS COPYRIGHT 2001 ACSIT 7440-05-3, Palladium RL: DEV; USES

=> SET ROLES TEXTSET COMMAND COMPLETED

L1 ANSWER 1 OF 36968 CAPLUS COPYRIGHT 2001 ACSIT 7440-05-3, Palladium RL: DEV (Device component use); USES (Uses)

84

CAS Roles=> fil caplus=> help roles Overview of CAS role changes . . . . . . . 1. . . . . . . . . . . . . . . 2. . . . . . . . . . . . . . .

List of CAS Roles ANST Analytical Study ANT Analyte AMX Analytical Matrix ARG Analytical Reagent Use ARU Analytical Role, Unclassified BIOL Biological Study . . . . . . . . . . . . . . . . .

85

CAS Roles

=> e ant/rlE# FREQUENCY AT TERM-- --------- -- ----E1 1001098 10 ANST/RLE2 0 5 ANST VALID VOL. 66 (1967) TO PRESENT/RLE3 780201 4 --> ANT/RLE4 0 2 ANT VALID VOL. 66 (1967) TO PRESENT/RLE5 124922 6 ARG/RL. . . . . . . . . . . . . . . . .

86

CAS Roles

=> e e3+allE23 1001098 BT1 ANST/RLE24 0 BT1 ANST valid Vol. 66 (1967) to present/RLE25 780201 --> ANT/RLE26 780201 Analyte/RL NOTE Vol. 66 (1967) to present - Assigned a substance in studies where the substance is being detected, . . . . . . . . . . . . . . . . . . . . . . . ********** END **********

87

• Roles are “linked” (L) to substances -

IInn tthheessee ffiilleess CCAASS RRoolleess ccaann bbee

CAplus HCAplus ZCAplus

Searched and Displayed

CASREACT

MARPAT

Displayed only

CAS Roles

88

Between these dates CAS Roles were October 1994-present Intellectually assigned

1967–October 1994 Algorithmically (computer) assigned. Some records only get super roles based on information available.

Pre-1967 Not yet assigned

CAS Roles

89

• Roles assigned by computer algorithm

• Most records from this time were only assigned Super roles, based on available information

• Include super role as part of search strategy

=> S NITRO COMPOUNDS (L) BIOL/RL AND PY<1995

=> s ASPARAGUS (L) USES/RL AND PY<1995

CAS Roles 1907 - 1994

90

Display formats that show CAS Roles

• RL

• IT

• HITIND

• HITRN

• HITSTR

• IND

• SAM

• SCAN

• ALL

91

Chemical Name Search Refinement

=> fil reg

=> S 3-HYDROXYTAMOXIFEN/CN

L1 1 3-HYDROXYTAMOXIFEN/CN

92

=> file caplus

=> S L1/PREP 147 L1 2680398 PREP/RLL3 8 L1/PREP (L1 (L) PREP/RL)

Valid syntax only for RNs containig L

Valid syntax in any case


93

=> D SCANTI Two-step method for the production of E-1- [4'-(2-dimethylaminoethoxy)phenyl]-1-(3'- hydroxyphenyl)-2-phenyl-1-butene (droloxifene)ST droloxifene two step prepn; antiestrogenic prepn droloxifene

o o oIT 82413-20-5P, Droloxifene RL: SPN (Synthetic preparation); THU (Therapeutic use); BIOL (Biological study); PREP (Preparation); USES (Uses) (two-step method for the prodn. of droloxifene)



94

• BIB = bibliographic information (the default) plus some citations

• CBIB = bibliographic information in a compressed form

• ABS = abstract with grafics (if available)• AB = only abstract • ALL = full record, with all citations


Display format in CAPlus

95


Find papers and patents on methods of biosynthesis or large-scale biosynthetic preparation of calcitonin.

96

1. Locate CAS RN in REGISTRY file

2. Enter CAplus, identify appropriate CAS Role

3. Locate references citing substance

in desired role

p. 11 Chemical Name Search Refinement

97

=> FILE REGISTRY

=> E CALCITONIN/CNE1 1 CALCITEX 902/CNE2 1 CALCITIC LIMESTONE/CNE3 1 --> CALCITONIN/CNE4 1 CALCITONIN (BUFO JAPONICUS)/CN•••

=> S E3


98

=> D L1L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2001 ACSRN 9007-12-9 REGISTRYCN Calcitonin (9CI) (CA INDEX NAME)OTHER NAMES:CN CalcitrinCN ThyrocalcitoninMF UnspecifiedCI PMS, COM, MANPCT Manual registrationLC STN Files: AGRICOLA, AIDSLINE, ANABSTR, BIOBUSINESS, BIOSIS, BIOTECHNO, CA, CABA, CANCERLIT, CAPLUS, CBNB, CEN, CHEMCATS, CHEMLIST, CIN, CSCHEM, DDFU, DIOGENES, DRUGNL, DRUGU, DRUGUPDATES, EMBASE, HSDB*, IFICDB,IFIPAT, IFIUDB, IMSDIRECTORY, IPA, MEDLINE, MRCK*, NAPRALERT, NIOSHTIC,PHAR, PROMT, RTECS*, TOXLINE, TOXLIT, USPATFULL


99

Identify CAS Roles

=> FILE CAPLUS

=> E BMF+ALL/RLE1 4814071 BT1 BIOL/RLE2 2734101 BT1 PREP/RLE3 42279 --> BMF/RLE4 42279 Bioindustrial Manufacture/RL NOTE For commercial-scale biomanufacture of the substance. •••

=> E BPN+ALL/RLE1 4814071 BT1 BIOL/RLE2 2734101 BT1 PREP/RLE3 59633 --> BPN/RLE4 59633 Biosynthetic Preparation/RL NOTE For lab-scale biosynthesis •••

100

=> FILE CAPLUS

=> S L1/BPN or L1/BMF

Multiple roles on REGISTRY L-numbers can be searched using the OR operator.

Or:=> S L1(L)(BPN or BMF)/RL


101

=> D SCAN TI HIT

L2 58 ANSWERS CAPLUS COPYRIGHT 2001 ACSTI Large-scale preparation of recombinant human calcitonin from a multimeric fusion protein produced in Escherichia coliIT 9007-12-9P, Calcitonin RL: BMF (Bioindustrial manufacture); BIOL (Biological study); PREP (Preparation)(large-scale prepn. of recombinant human calcitonin from multimeric fusion protein produced in Escherichia coli)



102

• VancomycinVancomycin

• Are there any recent combinatorial studies aimed at restoring the potency of this important antibiotic through chemical manipulation of the vancomycin structure?

CAS Roles

103

=> FILE REG

=> S VANCOMYCIN/CN

L1 1 VANCOMYCIN/CN

=> FILE CAPLUS

=> S L1(L) CMBI/RL 4084 L1 107 L1/D 202 CMBI/RLL2 1 (L1 OR L1/D) (L) CMBI/RL

CAS Roles

104

=> D BIB ABS HITL2 ANSWER 1 OF 1 CAPLUS COPYRIGHT 2002 ACSAN 2001:689112 CAPLUS Full-textDN 136:70060TI Synthesis and biological evaluation of vancomycin

dimers with potent activity against vancomycin- resistant bacteria: target-accelerated combinatorial synthesis

AU Nicolaou, K. C.; Hughes, Robert; Cho, Suk Young; Winssinger, Nicolas; Labischinski, Harald; Endermann, Rainer

CS Department of Chemistry and The Skaggs Institute for Chemical Biology, The Scripps Research Institute, La Jolla, CA, 92037, USA

SO Chemistry--A European Journal (2001), 7(17), 3824-3843 CODEN: CEUJED; ISSN: 0947-6539PB Wiley-VCH Verlag GmbHDT JournalLA English

o o o

CAS Roles

105

I am specifically interested in process engineering studies for industrial scale separation of enantiomers.

Can the roles help?

CAS Roles

106

=> FILE CAPLUS

=> S (RESOLUTION OR SEPARATION) AND ENANTIOMER

77006 RESOLUTION

831 RESOLUTIONS

O O O

514324 SEPARATION

(SEPARATION OR SEPN)

18336 ENANTIOMER

19852 ENANTIOMERS

28986 ENANTIOMER

(ENANTIOMER OR ENANTIOMERS)

L1 10974 (RESOLUTION OR SEPARATION) AND ENANTIOMER

CAS Roles

107

=> S L1 AND EPR/RL

1778 EPR/RL

L2 2 L1 AND EPR/RL

CAS Roles

108

=> D 1-2 BIB ABS HITIND

L2 ANSWER 1 OF 2 CAPLUS COPYRIGHT 2002 ACS


DN 136:104180

TI Electrodialysis System for Large-Scale Enantiomer

Separation

AU van der Ent, Ed M.; Thielen, Tom P. H.; Stuart, Martien A. Cohen; van der Padt, Albert; Keurentjes, Jos T. F.

o o o

AB A system was developed for large-scale enantiomer sepns that can be regarded as the scale-up of a capillary electrophoresis system.

o o o

CAS Roles

109

L2 ANSWER 2 OF 2 CAPLUS COPYRIGHT 2002 ACS


DN 136:87457

TI Modelling multiple chemical equilibria in chiral partition systems

AU Koska, J.; Haynes, C. A.

o o o

AB Ligand-exchange chiral extn. (LEXCEX) technol. For large-scale continuous resolution of enantiomers of amino acids and chiral therapeutics and drug precursors was studied. LEXCEX is based on the

o o o

IT Ligands

RL: EPR (Engineering process); NUU (Other use, unclassified); PEP (Physical, engineering or . . .

CAS Roles

110

• Titanium dioxide, CAS RN 13463-67-7, is used in many applications from paints to fillers in plastics.

• I am only interested in the use of TiO2

in cosmetics, starting from 2002, but I don’t want to restrict myself to any specific cosmetic application.

CAS Roles

111

=> FILE HCAPLUS=> SET RANGE=2002,SET COMMAND COMPLETED

=> S 13463-67-7 (L) COS/RL

REG1stRY INITIATED

o o o

L2 1296 L1

875 COS/RL

L3 55 L2 (L) COS/RL

CAS Roles

112

If we search on the generic cosmetic search term in the basic index, we get fewer answers

=> S 13463-67-7 (L) COS?

REG1stRY INITIATED

L5 1296 L4

7527 COS?

L6 31 L5 (L) COS?

CAS Roles

113

=> D SCAN L3 TI HIT

L3 55 ANSWERS HCAPLUS COPYRIGHT 2002 ACS

TI Methods of enhancing delivery of oil-soluble skin care actives using silicones

IT 58-95-7, Vitamin E acetate 68-26-8, Retinol

o o o

13463-67-7, Titanium dioxide, biological

studies 23089-26-1, (-)--Bisabolol o o o

RL: COS (Cosmetic use); BIOL (Biological study); USES (Uses)

(cosmetic emulsions containing silicone

elastomers for enhancement of delivery of oil-soluble skin care actives)


CAS Roles

114

Searching CAS Roles in File Registry

115

• 9 Super Roles (4 letter codes)– ANST Analytical Study– BIOL Biological Study– CMBI Combinatorial Study– FORM Formation, Nonpreparative– MSC* Miscellaneous– OCCU Occurrence– PREP Preparation– PROC Process– PRP* Properties– RACT Reactant or Reagent– USES Uses

CAS Roles in Registry

116


REGISTRY search field Substances in CAPlus Document types

/RL Specific substances All document types/RLD Non-specific substances All document types/RLS All All document types

/RL.P Specific substances Patents/RLD.P Non-specific substances Patents/RLS.P All Patents

/RL.NP Specific substances Non-patent documents/RLD.NP Non-specific substances Non-patent documents/RLS.NP All Non-patent documents

Search Fields for super roles and document types in REGISTRY

117


=> 504-76-7L1 1 504-76-7 (504-76-7/RN) => D (default display IDE)(default display IDE) L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2005 ACS on STN RN 504-76-7 REGISTRYED Entered STN: 16 Nov 1984CN Oxazolidine (7CI, 8CI, 9CI) (CA INDEX NAME)OTHER NAMES:CN 1,3-OxazacyclopentaneCN 1,3-OxazolidineCN 1-Oxa-3-azacyclopentaneCN Oxazole, tetrahydro-CN TetrahydrooxazoleFS 3D CONCORDMF C3 H7 N OCI COM, RPSLC STN Files: AGRICOLA, BEILSTEIN*, . . . . .

118


=> d iderl L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2005 ACS on STN RN 504-76-7 REGISTRYED Entered STN: 16 Nov 1984CN Oxazolidine (7CI, 8CI, 9CI) (CA INDEX NAME). . . . . . . . . . . . . . . . . . . . .DT.CA CAplus document type: Conference; Dissertation; Journal; Patent; ReportRL.P Roles from patents: BIOL (Biological study); PREP (Preparation); PROC (Process); PRP (Properties); RACT (Reactant or reagent); USES (Uses); NORL (No role in record)RLD.P Roles for non-specific derivatives from patents: ANST (Analytical study); BIOL (Biological study); FORM (Formation, nonpreparative); PREP (Preparation); PROC (Process); PRP (Properties); RACT (Reactant or reagent); USES (Uses). . . . . . . . . . . . . . . . . . . . . . .

119


=> s oxazole?L1 72936 OXAZOLE? => s l1 and prep/rls.p 7096217 PREP/RL.P 129284 PREP/RLD.P 7171863 PREP/RLS.P (PREP/RL.P,RLD.P)L2 28471 L1 AND PREP/RLS.P

120


=> d L2 ANSWER 1 OF 28471 REGISTRY COPYRIGHT 2005 ACS on STN RN 800413-52-9 REGISTRYCN 2-Propenoic acid, 2-methyl-, butyl ester, polymer with cyclohexyl 2-methyl-2-propenoate, 4,5-dihydro-2-(1-methylethenyl)oxazole, methyl 2-methyl-2-propenoate, -(1-oxo-2-propenyl)--methoxypoly(oxy- 1,2-ethanediyl) and 2-propenoic acid (9CI) (CA INDEX NAME)MF (C10 H16 O2 . C8 H14 O2 . C6 H9 N O . C5 H8 O2 . C3 H4 O2 . (C2 H4 O)n C4 H6 O2)xCI PMSPCT Polyacrylic, Polyether, PolyvinylSR CALC STN Files: CA, CAPLUS, USPATFULLDT.CA CAplus document type: PatentRL.P Roles from patents: PREP (Preparation); PRP (Properties); USES (Uses)

121


HINT:

USE CAS ROLES IN CA Files NOT IN REGISTRY

122


HINT:

Select CAS ROLES IN REGISTRY to find the roles linked to RNs

123

=> fil reg => c6/es(p)nonc2/es and cnrs=>2 and c h n o/elf L5 5250 C6/ES(P)NONC2/ES AND CNRS=>2 AND C H N O/ELF => sel rl L6 SEL L5 1- RL : 8 TERMS


124

=> dL6 SEL L5 1- RL : 8 TERMS TERM # # OCC # DOC % DOC RL------ ------- ------ ------ --------------- 1 1747 1747 33.28 PREPARATION 2 1102 1102 20.99 BIOLOGICAL STUDY 3 387 387 7.37 REACTANT OR REAGENT 4 152 152 2.90 PROPERTIES 5 115 115 2.19 NO ROLE IN RECORD 6 64 64 1.22 PROCESS 7 15 15 0.29 FORMATION, NONPREPARATIVE 8 1 1 0.02 ANALYTICAL STUDY********* END OF L6 ***


125


126


127

Searching RNs in CAPlus

128

=> fil reg=> 13463-67-7L1 1 13463-67-7 (13463-67-7/RN) => d L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2003 ACSRN 13463-67-7 REGISTRYCN Titanium oxide (TiO2) (8CI, 9CI) (CA INDEX NAME)OTHER NAMES:CN 1385RN59CN 1500D...........AR 51745-87-0DR 494848-07-6, 494848-23-6, 494851-77-3, 494851-98-8, 12000-59-8, 12701-76-7, 12767-65-6, 12789-63-8, 1309-63-3, 1344-29-2, 55068-84-3, 55068-85-4, 62338-64-1, 101239-53-6, 98084-96-9, 37230-92-5, 37230-94-7, 37230-95-8, 37230-96-9, 39320-58-6, 39360-64-0, 39379-02-7, 100292-32-8100292-32-8, 116788-85-3, 185323-71-1, 185828-91-5, 188357-76-8, 188357-79-1, 195740-11-5, 221548-98-7, 224963-00-2, 246178-32-5, 252962-41-7

Searching with RNs

129

=> fil caplus=> 13463-67-7 REG1stRY INITIATED Substance data SEARCH and crossover from CAS REGISTRY in progress... Use DISPLAY HITSTR (or FHITSTR) to directly view retrieved structures. L3 113339 L2 => 13463-67-7/biL4 112373 13463-67-7/BI => l3 not l4L5 966 L3 NOT L4

Searching with RNs

130

=> d hit L5 ANSWER 1 OF 966 CAPLUS COPYRIGHT 2003 ACSIT 100292-32-8100292-32-8, Ti-Pure R 900 (searched (searched 13463-67-7)13463-67-7) RL: MOA (Modifier or additive use); USES (Uses) (opacifying agent; prepaints and method of preparing road-marking paints from prepaints)

Searching with RNs

131

=> 13463-67-7/rn 112373 13463-67-7 1543 13463-67-7DL6 111080 13463-67-7/RN (13463-67-7 (NOTL) 13463-67-7D ) => l4 not l6L7 1293 L4 NOT L6

Searching with RNs

132

=> d hit L7 ANSWER 1 OF 1293 CAPLUS COPYRIGHT 2003 ACS IT ............ 13463-67-7DD, Titanium oxide, ........ => d hit l6 L6 ANSWER 1 OF 112373 CAPLUS COPYRIGHT 2003 ACSIT ....... 13463-67-7, Titania ..........

Searching with RNs

133

=> fil reg

=> 146167-56-8

L1 1 146167-56-8/RN

=> d rn dr


DR 157279-93-1, 157279-94-2,

187593-03-9, 286010-31-9

Searching with RNs

134

=> fil caplus

=> L1

L2 4 L1

=> 146167-56-8

REG1stRY INITIATED

crossover from CAS REGISTRY in progress..

L4 4 L3

Searching with RNs

135

=> d kwic 1-4

L4 ANSWER 1 OF 4

IT . . . 157279-93-1D . . .

L4 ANSWER 2 OF 4

IT . . 157279-93-1D ..

IT . . 157279-93-1P ..

L4 ANSWER 3 OF 4

IT . . 146167-56-8P ..157279-93-1P ..

L4 ANSWER 4 OF 4

IT . . 146167-56-8DP ..

IT . . 146167-56-8P..

DR 157279-93-1, 157279-94-2,

187593-03-9, 286010-31-9

RN 146167-56-8

Searching with RNs

136

=> 146167-56-8/bi

L5 2 146167-56-8/BI

=> d kwic 1-2

L5 ANSWER 1 OF 2

IT . . . 146167-56-8P . . . .

L5 ANSWER 2 OF 2

IT ..146167-56-8DP..

IT ..146167-56-8P ..

Answers 3,4 from L4Selected, from L4, only answers with searched RN

Searching with RNs

137

=> 146167-56-8/rn

2 146167-56-8

1 146167-56-8D

L6 2 146167-56-8/RN

(146167-56-8(NOTL)146167-56-8D)

Searching with RNs

138

=> d l6 kwic 1-2

L6 ANSWER 1 OF 2

IT . . . 146167-56-8P . . . .

L6 ANSWER 2 OF 2

IT . . . 146167-56-8P . . . .

Answers 3,4 from L4Selected, from L4, only answers with searched RN, without

DD suffix.

Searching with RNs

139

General Chemistry

1 What is the structure of the substance named Lupersol 223?– Any references on its

preparation?– Any preparations from

patents?

2 Locate references discussing methods for detecting the herbicide Nicosulfuron.

Pharmaceutical Chemistry

1 What is the structure of the drug sumatriptan? – Preparation?– Patents?

2 Find references from CAplus discussing toxic effects of roxithromycin

3 Find information, reports, or literature that discusses the synthesis of virginiamycin M1.

Skills Practice

140

Molecular Formula Searching

141

Arrange Molecular Formula in Hill System Order

Inorganic Compounds - No Carbon Present:

• Arrange the elements in alphabetical order and indicate the number of each element present. If an element is present only once, no number is required.

• H2O4S CLH CL6SB

142

Substances Containing Carbon:

• Arrange the carbons first, hydrogens second (if present), and all other elements in alphabetical order.

• C8H18 C2AG2N8 C9H8CL4N8O


143

• If there is a carbon-containing component and a non-carbon containing component

• Then the order of arrangement is…

Carbon -containing component comes first

Example: C2H402.K/MF


144

• If there are no carbon-containing components


Alphabetical, using the first element of each component

Example: H2O4S.2K/MF


145

• If all components contain carbon


Component with highest number of carbons comes first, with others arranged in descending order

Example: (C8H8.C2H4)X/MF


146

• If two or more components have the same number of carbons


Determine the number of hydrogen atoms; the component with the highest number of hydrogens comes first

Example: C3H9N.C3H6O2/MF


147

• If two or more components have the same number of carbons and hydrogens


Alphabetical, using the remaining elements

Example: (C2H3Cl.C2H3F)X /MF


148

• If a ratio is needed between components

• Then …

the ratio is specified so that the count for the first component is 1

Examples: calcium acetate is C2H4O2.1/2CA, disodium adipate is C6H10O4.2NA


149

The following substance has insecticidal activity. Find references to it.

(You know a molecular formula)

NH

O

CNH

O

C

Cl

Cl

F


150

3. Locate CAS RN of interest

2. Logon to STN

1. Arrange molecular formula in Hill System order

4, 5. Locate references, display answers, and Logoff


151

Write the molecular formula of this substance in Hill system order.

NH

O

CNH

O

C

Cl

Cl

F

C14H9Cl2FN2O2


152

=> FILE REGISTRY

=> E C14H9CL2FN2O2/MFE1 2 C14H9CL2FN2/MFE2 6 C14H9CL2FN2O/MFE3 9 --> C14H9CL2FN2O2/MFE4 1 C14H9CL2FN2O2S/MF

o o oE11 1 C14H9CL2FN2O7S/MFE12 10 C14H9CL2FN2OS/MF

Verify presence of molecular formula

153

=> S E3L1 9 C14H9CL2FN2O2/MF=> D SCANL1 9 ANSWERS REGISTRY COPYRIGHT 2000 ACSIN Benzamide, 2,6-dichloro-N-[[(3- fluorophenyl)amino]carbonyl]- (9CI)MF C14 H9 Cl2 F N2 O2


F

Cl

Cl

C NH

O

C NH

O

Run the search

154

F

Cl

Cl

C NH

O

C NH

O

L1 9 ANSWERS REGISTRY COPYRIGHT 2000 ACSIN Benzamide, 2,6-dichloro-N- [[(4-fluorophenyl)amino]carbonyl]- (9CI)MF C14 H9 Cl2 F N2 O2


Evaluate answers (identify relevant name fragment)

155

=> S L1 AND 4-FLUOROPHENYL 9345976 4 244865 FLUOROPHENYL 122985 4-FLUOROPHENYL (4(W)FLUOROPHENYL)L2 2 L1 AND 4-FLUOROPHENYL

=> S L2 AND 2,6-DICHLORO 424342 2,6 529042 DICHLORO 51499 2,6-DICHLORO (2,6(W)DICHLORO)L3 1 L2 AND 2,6-DICHLORO

Isolate relevant answers

156

=> D L3 1 IDE

L3 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2000 ACS


CN Benzamide, 2,6-dichloro-N-[(4fluorophenyl) amino]carbonyl]- (9CI) (CA INDEX NAME)

FS 3D CONCORD

MF C14 H9 Cl2 F N2 O2

LC STN Files: BEILSTEIN*, CA, CAPLUS, CASREACT, IFICDB, IFIPAT, IFIUDB, TOXLIT, USPATFULL



F

Cl

Cl

C NH

O

C NH

O

Isolate relevant answers

157

Locate references Citing the Substance

=> FILE CAPLUS

=> S L13L4 14 L3

158

=> D SCANL4 14 ANSWERS CAPLUS COPYRIGHT 2000 ACSCC 5-4 (Agrochemical Bioregulators)TI Larvicidal effects of benzoylphenylureas against the lesser mealworm (Coleoptera: Tenebrionidae): quantitative structure-activity relationshipsST larvicide benzoylphenylurea QSAR lesser mealworm;

o o oIT 1821-33-6 1821-33-6D, derivs. 35367-09-0 35367-14-7 35367-29-4 35367-31-8 35372-56-6

o o o RL: AGR (Agricultural use); BAC (Biological activity or effector, except adverse); BIOL (Biological study); USES (Uses) (larvicidal activity of benzoylphenylureas against lesser mealworm in relation to structure)

Evaluate answers

159

Special Case: Salts of Acids

To determine the /MF for salts of acids, do the following

• Remove the metal from the acid. Replace it with hydrogen.

• Determine the formula for the neutral fragment. • Separate the acid formula from the metal formula with

a period. The carbon-containing acid comes first.• The coefficient of the first component is always equal

to 1.

160

Special Case:Salts of Acids

• Sodium acetate

• REGISTRY representation

• Molecular formula in /MF C2H4O2.Na

Bi-component compound , then Field NC (Number Components) = 2

161

Special Case: Salts of Amines

To determine the /MF for amine salts quaternized with at least one hydrogen atom, do the following:

• Remove the hydrogen from the amine. Add it to the anion.

• Determine the formulas for the neutral fragments. • Separate the formulas with a period. The carbon-

containing formula comes first.

162

• Trimethylammonium chloride

• REGISTRY representation

• Molecular formula in /MF C3H9N.CLH


163

To determine the /MF for amine salts quaternized without any hydrogen atom, do the following:

1 Determine the formula for each charged fragment.2 Separate the formulas with a period. The carbon-

containing formula comes first.


164

Tetramethylammonium chloride

MF = C4H12N.Cl


165

Special Case: Polymers

• CAS definition - a natural or synthetic macromolecule formed by linking together smaller molecules (monomers).

• Most polymers are registered by CAS in terms of their component monomers.

166

• The molecular formula for polymers in /MF– all the monomer component formulas

enclosed in parentheses– and separated by periods if more than one

component monomer is present– followed by “X”– ratios between monomers are ignored– component with the highest number of

carbons comes first– other components arranged in descending

order


167

Homopolymer• Polystyrene - homopolymer of

• Molecular formula in /MF(C8H8)X Which is the NC value?


168

Copolymer• Vinyl acetate-vinyl chloride-vinyl fluoride

copolymer

• Molecular formula in /MF(C4H6O2.C2H3Cl.C2H3F)X Which is the NC value?


169

1. Write the /MF search terms for the following substances:

Sodium palmitate _______________________

Calcium palmitate _______________________

Palmitic acid _______________________

Palmitic acid = CH3(CH2)14CO2H

2. Formulate the search query to locate the CAS RN for the ammonium salt of palmitic acid.

=>

C16H32O2.NaC16H32O2.1/2CaC16H32O2

S C16H32O2.H3N/MF

Skills Practice

170

1. Write the /MF search terms for the following substances:

Sodium acetate monohydrate _______________________

Trimethylammonium-hydrochloride monohydrate

_______________________

Disodium malonate _______________________

Copper malonate _______________________

Copper acetate _______________________

C2H4O2.H2O.Na

C3H9N.CLH.H2O

C3H4O4.2Na

C2H4O2.1/2Cu

Skills Practice

C3H4O4.Cu

171

Locate the CAS RNs for lacceric acid and its salts. Lacceric acid = CH3(CH2)30CO2H

Write the MF = C32H64O2

Retrieving Acids or Bases and Their Salts

172


• MF index contains the complete molecular formula for a substance.

• Basic Index contains the individual component formulas making up the complete molecular formula

173

• Hint: To retrieve a substance and all multi-component substances of which it is a component (such as salts and mixtures), search the molecular formula for the substance in /BI (not /MF).

• Worksheet: Retrieve lacceric acid and its salts.


174

=> FILE REGISTRY

=> E C32H64O2

E1 1 C32H64O17P2/BI

E2 1 C32H64O18/BI

E3 121 --> C32H64O2/BI

E4 1 C32H64O20P4RU4/BI

o o o

=> S E3

L1 121 C32H64O2/BI


175

=> D SCAN

L1 121 ANSWERS REGISTRY COPYRIGHT 2000 ACS

IN 9-Dotriacontanone, 5-hydroxy- (9CI)

MF C32 H64 O2


(CH2)3 (CH2)22n-Bu MeC

O

CH

OH


176

o o o

L1 121 ANSWERS REGISTRY COPYRIGHT 2000 ACS

IN Dotriacontanoic acid (6CI, 7CI, 8CI, 9CI)

MF C32 H64 O2

CI COM


(CH2)30 MeHO2C

The dotriacontanoic name segment will help isolate

this acid and its salts.


177

=> S L1 AND DOTRIACONTANOIC 120 DOTRIACONTANOIC L2 3 L1 AND DOTRIACONTANOIC

=> D L2 1-3 IDEL2 ANSWER 1 OF 3 REGISTRY COPYRIGHT 2000 ACSRN 127558-98-9 REGISTRYCN Dotriacontanoic acid, calcium salt (9CI)MF C32 H64 O2 . 1/2 CaSR CALC STN Files: CA, CAPLUS, TOXLITCRN (3625-52-3)

o o o


178

Locate the CAS RNs for tamoxifen and its salts or mixtures,taking in account all the stereoisomers


179

=> fil reg

=> tamoxifen/cn

L1 1 TAMOXIFEN/CN

=> d

………………………

CN Ethanamine, 2-[4-[(1Z)-1,2-

diphenyl-1-butenyl]phenoxy]-N,N-

dimethyl-

………………………

MF C26 H29 N OC26 H29 N O

………………………


180

=> C26H29NO

L2 444 C26H29NO

=> l2 and ethanamine(l)1,2-diphenyl(l)1-butenyl(l)phenoxy(l)N,N-dimethyl and nc=1

L3 20 L2 AND NC=1

Et

Me2N

Ph

PhO

Z

EtMe2N

Ph

Ph

O

E


181

=> l2 and ethanamine(l)1,2-diphenyl(l)1-butenyl(l)phenoxy(l)N,N-dimethyl

L4 42 L2 AND ETHANAMINE AND 1,2-

DIPHENYL-1-BUTENYL AND PHENOXY

AND N,N-DIMETHYL

=> l4 not l3L5 22 L4 NOT L3


182

Et

Me2N

Ph

PhO

Z

S

O

O

OHHO


183

Retrieving Polymer or Copolymer

Locate the CAS RNs for Styrene and its homopolymer or copolymer

184

=> fil reg

=> styrene/cn

L1 1 STYRENE/CN

=> d


CN Benzene, ethenyl- (9CI)

OTHER CA INDEX NAMES:

CN Styrene (8CI)

MF C8H8


185

=> c8h8 and (poly? or copoly?) and (styrene or benzene(a)ethenyl)

L3 59464 C8H8 AND (POLY? OR

COPOLY?) AND (STYRENE OR

BENZENE(A)ETHENYL)


186

IN . . polymer with ethenylbenzene,

. . . . . . . . .

MF (C11 H20 O2 . C8 H8 . C7 H12 O3 . C6 H10 O3)x

_______________

IN . . polymer with ethenylbenzene,

. . . . . . . . .

MF (C9 H9 Cl . C8 H8 . C2 H4 O)x


187

General Chemistry

1-Amino-2-propanol is an important intermediate in the preparation of certain compounds. Locate references discussing preparations of the R enantiomer of this substance.

Skills Practice

188

=> fil reg=> 1-Amino-2-propanol/cnL1 1 1-AMINO-2-PROPANOL/CN => d L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN RN 78-96-6 REGISTRYCN 2-Propanol, 1-amino- (8CI, 9CI) (CA INDEX NAME)MF C3 H9 N O

189

=> c3h9no/mfL2 73 C3H9NO/MF => l2 and 2-propanol(l)1-aminoL3 6 L2 AND 2-PROPANOL(L)1-AMINO => l3 and r 665008 RL4 1 L3 AND R

190

=> fil caplus=> l4/prepL5 19 L4/PREP (L4 (L) PREP/RL) => d hitstr

191

L5 ANSWER 1 OF 19 CAPLUS COPYRIGHT 2004 ACS on STN IT 2799-16-8P RL: SPN (Synthetic preparation); PREP (Preparation) (synthesis of amines by one pot oxidative decarboxylation of -amino acids induced by NBS and reduction)RN 2799-16-8 CAPLUS CN 2-Propanol, 1-amino-, (2R)- (9CI) (CA INDEX NAME) Absolute stereochemistry. Rotation (-). CH3

OH

H2NR

192

What is known about the homopolymer of this monomer?

Skills Practice

CO2H

CO2H

ClNH2

R S

193

=> fil reg=> c12h14clno4/mfL1 398 C12H14CLNO4/MF => d scan

IN Glutamic acidGlutamic acid, 3-chloro-, 5-benzyl ester, threo- (8CI)MF C12 H14 Cl N O4 Relative stereochemistry.

PhHO2C

Cl

O

O

NH2

SS

194

=> l1 and glutamic acid L2 15 L1 AND GLUTAMIC ACID => d scan

IN D-Glutamic acid, N-[(4-chlorophenyl)methyl]- (9CI)MF C12 H14 Cl N O4 Absolute stereochemistry.

CO2H

CO2H

Cl

NH

R

195

=> L-Glutamic acid, 5-"((4-chlorophenyl)methyl)" ester/cnL3 1 L-GLUTAMIC ACID, 5-"((4-CHLOROPHENYL)METHYL)" ESTER/CN

L3 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2006 ACS on STN RN 20806-20-6 REGISTRYED Entered STN: 16 Nov 1984CN L-Glutamic acid, 5-[(4-chlorophenyl)methyl] ester (9CI) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

CO2H

Cl

O

O

NH2

S

196

=> "(c12h14clno4)"x/mf and l-l-glutamic acid (l)5(l)4-chlorophenyl L4 1 "(C12H14CLNO4)"X/MF AND L-GLUTAMIC ACID (L)5(L)4-CHLOROPHENYL => d L4 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2006 ACS on STN RN 25249-34-7 REGISTRYED Entered STN: 16 Nov 1984CN L-Glutamic acid, 5-[(4-chlorophenyl)methyl] ester, homopolymer

=> "(c12h14clno4)"x/mf and glutamic acid (l)5(l)4-chlorophenyl L5 2 "(C12H14CLNO4)"X/MF AND GLUTAMIC ACID (L)5(L)4-CHLOROPHENYL

197

=> 20806-20-6/crn and homopolymer? L7 1 20806-20-6/CRN AND HOMOPOLYMER?

=> c12h14clno4 and l-glutamic acid(l)5(l)4(l)chlorophenyl(l)homopolymer L8 1 C12H14CLNO4 AND L-GLUTAMIC . . . . . . .

=> c12h14clno4 and glutamic acid(l)5(l)4(l)chlorophenyl(l)homopolymer L9 2 C12H14CLNO4 AND GLUTAMIC . . . . . . . . .

198

Find copolymers between the following monomers:

C CH

O

HO CH2 Me CO2HC

CH2

Skills Practice

199

=> fil reg=> acrylic acid/cnL1 1 ACRYLIC ACID/CN => d L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN RN 79-10-7 REGISTRYCN 2-Propenoic acid (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Acrylic acid (6CI, 7CI, 8CI)MF C3 H4 O2

200

=> methacrylic acid/cnL2 1 METHACRYLIC ACID/CN => d L2 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN RN 79-41-4 REGISTRYCN 2-Propenoic acid, 2-methyl- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Methacrylic acid (8CI)MF C4 H6 O2

201

=> "(c4h6o2.c3h4o2)"x/mfL3 19 "(C4H6O2.C3H4O2)"X/MF => l3 and (2-Propenoic acid or acrylic) and (2-methyl or methacrylic)L4 3 L3 AND (2-PROPENOIC ACID OR ACRYLIC) AND (2- METHYL OR METHACRYLIC)

=> d 1-3 RN 160142-14-3 REGISTRYCN 2-Propenoic acid, 2-methyl-, polymer with 2-propenoic acid, block(9CI) (CA INDEX NAME)

RN 57107-60-5 REGISTRY *CN 2-Propenoic acid, 2-methyl-, polymer with 2-propenoic acid, tributylstannyl deriv. (CA INDEX NAME)

RN 25751-21-7 REGISTRYCN 2-Propenoic acid, 2-methyl-, polymer with 2-propenoic acid (9CI) (CA INDEX NAME)

202

=> fil reg=> c4h6o2(l)c3h4o2L1 7876 C4H6O2(L)C3H4O2 => l1 and (2-Propenoic acid or acrylic) and (2-methyl or methacrylic)L2 5913 L1 AND (2-PROPENOIC ACID OR ACRYLIC) AND (2-METHYL OR METHACRYLIC) => l2 and nc=2 2886749 NC=2L3 3 L2 AND NC=2

=> l2 and nc=3 678011 NC=3L4 326 L2 AND NC=3 => d mf L4 ANSWER 1 OF 326 REGISTRY COPYRIGHT 2004 ACS on STN MF (C6 H9 N O . C4 H6 O2 . C3 H4 O2)x

203

=> c4h6o2.c3h4o2L5 0 C4H6O2.C3H4O2 (C4H6O2(W)C3H4O2) => "(c4h6o2.c3h4o2)"xL6 0 "(C4H6O2.C3H4O2)"X ("C4H6O2"(W)"C3H4O2"(W)X) => "(c4h6o2.c3h4o2)x"L7 77 "(C4H6O2.C3H4O2)X" => l7 and (2-Propenoic acid or acrylic) and (2-methyl or methacrylic)L8 36 L7 AND (2-PROPENOIC ACID OR ACRYLIC) AND (2-METHYL OR METHACRYLIC)

L8 ANSWER 1 OF 36 REGISTRY COPYRIGHT 2004 ACS on STN IN 2-Propenoic acid, 2-methyl-, polymer with 2-propenoic acid, ester with -methyl--hydroxypoly(oxy-1,2-ethanediyl), sodium salt (9CI)MF (C4 H6 O2 . C3 H4 O2)x . x (C2 H4 O)n C H4 O . x Na

204

Find salts between the following compounds:

N CH2H3C

CH3

CH3 C CH3

O

HO

Skills Practice

205

=> fil reg => c4h11n.c2h4o2/mfL1 7 C4H11N.C2H4O2/MF => d scan l1 => l1 and dimethyl(l)acet? L2 1 L1 AND DIMETHYL(L)ACET? => d L2 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN RN 132742-08-6 REGISTRYCN Ethanamine, N,N-dimethyl-, acetate (9CI) (CA INDEX NAME)

206

Find salts between the following compounds:

N CH3H3C

CH3H3C Cl

Skills Practice

207

=> fil reg => c4h12n.cl/mf and trimethyl? L1 3 C4H12N.CL/MF AND TRIMETHYL? => d 1-3

208

Find RN:

RuII

NH3

NH3

NH3H3N3+

--

Skills Practice

209

=> fil reg=> h12i2n4ru/mfL1 2 H12I2N4RU/MF => d 1-2L1 ANSWER 1 OF 2 REGISTRY COPYRIGHT 2004 ACS on STN RN 761359-06-2 REGISTRYCN Ruthenium(1+), tetraamminediiodo-, (OC-6-12)- (9CI) (CA INDEX NAME)MF H12 I2 N4 Ru

L1 ANSWER 2 OF 2 REGISTRY COPYRIGHT 2004 ACS on STN RN 53217-74-6 REGISTRYCN Ruthenium(1+), tetraamminediiodo-, (OC-6-22)- (9CI) (CA INDEX NAME)OTHER NAMES:CN cis-Tetraamminediiodoruthenium(1+)MF H12 I2 N4 Ru

210

1. Find copolymers between Styrene and Ethylene

1. Find RN mixture Naproxen, Pseudoephedrine hydrochloride

1. Find RNs of dinitro dibromo thiophenes

Skills Practice

211

Find copolymers between Styrene and Ethylene

=> fil reg=> styrene/cnL1 1 STYRENE/CN=> ethylene/cnL2 1 ETHYLENE/CN => d cn mf l1 L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN CN Benzene, ethenyl- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Styrene (8CI)MF C8 H8 => d cn mf l2 L2 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN CN Ethene (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Ethylene (8CI)MF C2 H4

212

Find copolymers between Styrene and Ethylene

=> c8h8(l)c2h4 and (polymer? or copolymer?)(l)(benzene,ethenyl or styrene)(l)(ethene or ethylene)L3 509 C8H8(L)C2H4 AND (POLYMER? OR COPOLYMER?)(L)(BENZENE,ETHENYL OR STYRENE)(L)(ETHENE OR ETHYLENE) => l3 and nc=2 2886749 NC=2L4 9 L3 AND NC=2 => d in mf L4 ANSWER 1 OF 9 REGISTRY COPYRIGHT 2004 ACS on STN IN Benzene, ethenyl-, polymer with ethene, isotactic, block (9CI)MF (C8 H8 . C2 H4)x

213

Find RN mixture Naproxen, Pseudoephedrine hydrochloride

=> fil reg => naproxen/cnL1 1 NAPROXEN/CN => d cn mf L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN CN 2-Naphthaleneacetic acid, 6-methoxy--methyl-, (S)- (9CI) (CA INDEX NAME)MF C14 H14 O3 => Pseudoephedrine hydrochloride/cnL2 1 PSEUDOEPHEDRINE HYDROCHLORIDE/CN => d cn mf L2 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN CN Benzenemethanol, -[(1S)-1-(methylamino)ethyl]-, hydrochloride, (S)- (9CI) (CA INDEX NAME)MF C10 H15 N O . Cl H

214

Find RN mixture Naproxen, Pseudoephedrine hydrochloride

=> c14h14o3.c10h15no.clh/mfL3 1 C14H14O3.C10H15NO.CLH/MF => d L3 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN RN 141623-29-2 REGISTRYCN 2-Naphthaleneacetic acid, 6-methoxy--methyl-, (S)-, mixt. with (S)--[(1S)-1-(methylamino)ethyl]benzenemethanol hydrochloride (9CI) (CA INDEX NAME)MF C14 H14 O3 . C10 H15 N O . Cl H => c14h14o3(l)c10h15no(l)clhL4 4 C14H14O3(L)C10H15NO(L)CLH => l4 and nc=3 678011 NC=3L5 1 L4 AND NC=3

215

Find RNs of dinitro dibromo thiophenes

=> c4br2n2o4s/mfL1 3 C4BR2N2O4S/MF => d 1-3 L1 ANSWER 1 OF 3 REGISTRY COPYRIGHT 2004 ACS on STN RN 88982-78-9 REGISTRYCN Thiophene, 2,4-dibromo-3,5-dinitro- (7CI) (CA INDEX NAME)FS 3D CONCORDMF C4 Br2 N2 O4 S

216

Searching REGISTRY L-numbers

217


• Locate the CAS RN for the compound in REGISTRY, using the name

• Search the REGISTRY L-number in the CAS RN searchable databases

• Extend the search to no CAS RN searchable databases

218

=> fil reg=> s rodrun lc 5000/cn L1 1 RODRUN LC 5000/CN

=> fil caplus => l1 L2 892 L1 => fil rapra => l1 L3 0 RODRUN LC 5000/CN

CAS RN, plus deleted CAS RNs, automatically searched

No RNs in Rapra


219

Using SmartSELECT

=> fil reg => sel l1 name SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L4 SEL L1 1- NAME : 33 TERMS => d 1-33

Sel Name selects common and commercial names

SELECT CHEM selects also RNs

220

TERM # # OCC # DOC % DOC NAME------ ------- ------ ------ ---------- 1 1 1 100.00 E 310 2 1 1 100.00 EPE 200 3 1 1 100.00 ETHYLENE GLYCOL. . . . . . . . . . . . . . . . . . . . 9 1 1 100.00 LC 3000 . . . . . . . . . . . . . . . . . . 32 1 1 100.00 X 7G 33 1 1 100.00 4-HYDROXYBENZOIC . . ******END OF L4 ***

Too long common names

Using SmartSELECT

221

=> fil rapra

Only short commercial names are searched

=> s l4<1-2,9-20,23-29,31-32>

SmartSELECT INITIATED

SEL L4 1-2,9-20,23-29,31-32L5 SEL L4 1-2,9-20,23-29,31-32: 23 TERMS S L5L6 56 L5

in L5 there are terms from CN field (Registry), searched in BI field (Rapra)

Using SmartSELECT

222

Searching with Component RNs (/CRN)

223

REGISTRY Record

Chemical names of all kinds

RN 26159-34-2 REGISTRYCN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, (.alpha.S)- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, (S)-CN 2-Naphthaleneacetic acid, 6-methoxy-.alpha.-methyl-, sodium salt, L-(-)- (8CI)OTHER NAMES:CN AleveCN ApranaxCN Naprosyn sodiumCN Naproxen sodiumCN Sodium (+)-6-methoxy-2-naphthalenepropionateCN Sodium d-2-(6-methoxy-2-naphthyl)propionateCN Sodium naprosynCN Sodium naproxen


224


FS STEREOSEARCHMF C14 H14 O3 . NaCI COMCI COMLC STN Files: ADISINSIGHT, AGRICOLA, ANABSTR, BEILSTEIN*, BIOBUSINESS, BIOSIS, BIOTECHNO, CA, CANCERLIT, CAPLUS, CBNB, CHEMCATS, CHEMLIST, CIN, CSCHEM, DIOGENES, DRUGPAT, EMBASE, IMSDIRECTORY, IPA, MEDLINE, MRCK*, PHAR, PROMT, RTECS*, TOXLINE, TOXLIT, USAN, USPATFULL (*File contains numerically searchable property data) Other Sources: EINECS** (**Enter CHEMLIST File for up-to-date regulatory information)CRN (22204-53-1)CRN (22204-53-1)



REGISTRY Record

225

Me

MeO

CO2HS

Na

REGISTRY Record




226

Searching with CRN

You know a RN of a compound:

- 22204-53-1

And you would like to find any information about it and other componds in which it is a component (salts, mixtures, etc.)

227

=> fil reg => 22204-53-1L1 1 22204-53-1 (22204-53-1/RN)

Searching with CRN

228

Searching with CRN

RN 22204-53-1 REGISTRYCN 2-Naphthaleneacetic acid, 6-methoxy--methyl-, (S)- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN 2-Naphthaleneacetic acid, 6-methoxy--methyl-, (+)- (8CI)CN 2-Naphthaleneacetic acid, 6-methoxy--methyl-, (S)-OTHER NAMES:CN (+)-(S)-NaproxenCN (+)-2-(6-Methoxy-2-naphthyl)propionic acidCN (+)-6-Methoxy--methyl-2-naphthaleneacetic acidCN (+)-NaproxenCN (S)-(+)-2-(6-Methoxy-2-naphthyl)propionic acidCN (S)-(+)-NaproxenCN (S)-(+)-NaproxeneCN (S)-2-(6-Methoxy-2-naphthyl)propanoic acidCN (S)-2-(6-Methoxy-2-naphthyl)propionic acidCN (S)-6-Methoxy--methyl-2-naphthaleneacetic acidCN (S)-NaproxenCN Apo-NaproxenCN CG 3117CN d-2-(6-Methoxy-2-naphthyl)propionic acidCN d-Naproxen

229

MF C14 H14 O3CI COMCI COMLC STN Files: ADISINSIGHT, ADISNEWS, AGRICOLA, ANABSTR, BEILSTEIN*, BIOBUSINESS, BIOSIS, BIOTECHNO, CA, CANCERLIT, CAPLUS, CASREACT, CBNB, CEN, CHEMCATS, CHEMINFORMRX, CHEMLIST, CIN, CSCHEM, DDFU, DETHERM*,

Searching with CRN

230

Searching with CRN


Me

MeO

CO2HS

231

=> 22204-53-1/crnL2 206 22204-53-1/CRN => l1 or l2L3 207 L1 OR L2

Searching with CRN

232

Searching with CRN

Now with this result (L3) is possible to go in CA Files for finding references, also using some roles.

But consider, please, the following two compounds . . . .

233

RN 23979-41-1 REGISTRYCN 2-Naphthaleneacetic acid,6-methoxy--methyl-(R)-(9CI) . . . . . . . . . . . . . . . . . . .

CN (R)-NaproxenCN l-Naproxen

=> 23979-41-1/crnL6 44 23979-41-1/CRN

Searching with CRN

234

RN 23981-80-8 REGISTRYCN 2-Naphthaleneacetic acid, 6-methoxy--methyl- (8CI, 9CI)

. . . . . . . . . . CN dl-NaproxenCN Racemic naproxen

=> 23981-80-8/crnL12 28 23981-80-8/CRN

Searching with CRN

235

Skills Practice

Find the homopolymers of methacrylic acid using:

a) CRN

a) MF/MF

a) MF/BI

236

Enhancing Searches

237

Enhancing Searches

Curcumin is a major component of the food spice turmeric. Find references that discuss curcumin.

238

Search Strategy

1. Locate CAS RN in REGISTRY file

2. Enter HCAplus, identify appropriate CAS Role

3. Locate references citing substance in desired role

4. Refine results

239

Locate CAS RN

=> FILE REGISTRY

=> E CURCUMIN/CNE1 1 CURCUMIA/CNE2 1 CURCUMIC ACID/CNE3 1 --> CURCUMIN/CN

=> S E3L1 1 E3

240

Locate CAS RN

=> D L1 L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2001 ACSRN 458-37-7 REGISTRYCN 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (1E,6E)-(9CI) (CA INDEX NAME)•••CN C Yellow 15CN C.I. 75300CN C.I. Natural Yellow 3CN CurcumaCN Curcumin ICN CurcumineCN DiferuloylmethaneCN E 100CN E 100 (dye)CN Haidr

CN HaladCN HaldarCN HaludCN Indian SaffronCN Kacha HaldiCN Merita EarthCN Natural Yellow 3CN SouchetCN Terra Merita

241

Select Names and RNs

=> sel chem SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L2 SEL L1 1- CHEM : 39 TERMS => d l2 1-38L2 SEL L1 1- CHEM : 39 TERMS

242

TERM # # OCC # DOC % DOC CHEM------ ------- ------ ------ --------------- 1 1 1 100.00 (E,E)-1,7-BIS(4-HYDROXY-3- METHOXYPHENYL)-1,6-HEPTAD 2 1 1 100.00 C YELLOW 15 3 1 1 100.00 C.I. NATURAL YELLOW 3 4 1 1 100.00 C.I. 75300 5 1 1 100.00 CURCUMA 6 1 1 100.00 CURCUMIN I 7 1 1 100.00 CURCUMIN 8 1 1 100.00 CURCUMINE 9 1 1 100.00 DIFERULOYLMETHANE 10 1 1 100.00 E 100 (DYE) 11 1 1 100.00 E 100 12 1 1 100.00 HAIDR 13 1 1 100.00 HALAD 14 1 1 100.00 HALDAR 15 1 1 100.00 HALUD 16 1 1 100.00 INDIAN SAFFRON 17 1 1 100.00 KACHA HALDI 18 1 1 100.00 MERITA EARTH 19 1 1 100.00 NATURAL YELLOW 3 20 1 1 100.00 SAN-EI CURCUMINE AL 21 1 1 100.00 SAN-EI GEN CURCUMINE AL 22 1 1 100.00 SOUCHET 23 1 1 100.00 TERRA MERITA 24 1 1 100.00 TRANS,TRANS-CURCUMIN 25 1 1 100.00 TURMERIC (DYE) 26 1 1 100.00 TURMERIC YELLOW 27 1 1 100.00 TURMERIC 28 1 1 100.00 UKON (DYE) 29 1 1 100.00 UKON 30 1 1 100.00 YELLOW GINGER 31 1 1 100.00 YELLOW ROOT 32 1 1 100.00 YO-KIN 33 1 1 100.00 15845-47-3 34 1 1 100.00 33171-04-9 35 1 1 100.00 458-37-7 36 1 1 100.00 73729-23-4 37 1 1 100.00 79257-48-0 38 1 1 100.00 91884-86-5********* END OF L2 ***

Not considered terms in the next search

SELECTChem contains RN and deleted RNs

243

Searching in CAPlus with Roles

=> fil caplus

=> (L2<2-9,12-39> or curcumin?)(l)thu/rl SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details SEL L2 2-9,12-39L3 SEL L2 2-9,12-39 : 36 TERMS S (L3 OR CURCUMIN?)(L)THU/RL L5 811 (L4 OR CURCUMIN?)(L)THU/RL

244

Searching in CAPlus with Roles

=> d 441 an L5 ANSWER 441 OF 441 CAPLUS AN 1972:522263 CAPLUSDN 77:122263

245

Historical Background in CAPlus

Between these dates CAS Roles were October 1994-present Intellectually assigned

1967–October 1994 Algorithmically (computer) assigned. Some records only get super roles based on information available.

Pre-1967 Not yet assigned (indexing in progress)

246

Extending the Search in CAPlus

CAPlus contains records from 1907, up to now, but indexing is not yet completed for pre-67.

Work is in progress to complete indexing.

247


=> (l2<2-9,12-39> or curcumin?) ran=,1972 SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details SEL L2 2-9,12-39L6 SEL L2 2-9,12-39 : 36 TERMS S (L6 OR CURCUMIN?) RANGE=,1966 226 CURCUMIN?L8 712 (L7 OR CURCUMIN?)

248

=> sel hit rn SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L9 SEL L8 1- RN HIT : 1 TERM => dL9 SEL L8 1- RN HIT : 1 TERM TERM # # OCC # DOC % DOC RN------ ------- ------ ------ --------------- 1 46 46 8.42 458-37-7********* END OF L9 ***


249


=> d l8 kwic 1-5 L8 ANSWER 1 OF 546 CAPLUS COPYRIGHT 2002 ACSAB . . . with crystal violet and curcumin. . . .

250

Extending the Search in CAOld

Caold contains records from 1907 to 1966, and is completely included in CAPlus.But is still important because there is indexing (RNs) from 1957 to 1966.

Note Even if RNs will be included in 1907-1966 records in Caplus, they are

selected with an algorythm different from that used in Caold

251


=> fil caold => (l2<2-9,12-39> or curcumin?) SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details SEL L2 2-9,12-39L10 SEL L2 2-9,12-39 : 36 TERMS S (L10 OR CURCUMIN?) 50 CURCUMIN?L12 126 (L11 OR CURCUMIN?)

252


=> d hit L14 ANSWER 1 OF 126 CAOLD COPYRIGHT 2004 ACS on STN IT 105-87-3 115-95-7 123-35-3 458-37-7 473-13-2 628-99-9

253


=> sel an SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L13 SEL L12 1- AN : 126 TERMS => fil caplus

=> l13/orefL14 229 L13/OREF => d his

254

Extending the Search in CAOld (FILE 'HOME' ENTERED AT 05:06:20 ON 08 NOV 2004) FILE 'REGISTRY' ENTERED AT 05:06:37 ON 08 NOV 2004L1 1 CURCUMIN/CNL2 SEL L1 1- CHEM : 39 TERMS FILE 'CAPLUS' ENTERED AT 05:08:53 ON 08 NOV 2004L3 SEL L2 2-9,12-39 : 36 TERMSL4 4423 S L3L5 811 S (L4 OR CURCUMIN?)(L)THU/RLL6 SEL L2 2-9,12-39 : 36 TERMSL7 709 S L6 RAN=(,1972)L8 712 S (L7 OR CURCUMIN?) RAN=(,1972)L8 712 S (L7 OR CURCUMIN?) RAN=(,1972)L9 SEL L8 1- RN HIT : 1 TERM FILE 'CAOLD' ENTERED AT 05:15:49 ON 08 NOV 2004L10 SEL L2 2-9,12-39 : 36 TERMSL11 125 S L10L12 126 S (L11 OR CURCUMIN?)L13 SEL L12 1- AN : 126 TERMS FILE 'CAPLUS' ENTERED AT 05:17:17 ON 08 NOV 2004L14 229 L13/OREFL14 229 L13/OREF

255

Shared answers from CAOld

=> l14 not l8L15 131 L14 NOT L8 => d hit L15 ANSWER 1 OF 131 CAPLUS COPYRIGHT 2004 ACS on STN AN 1966:472465 CAPLUSDN 65:72465OREF 65:13451d-e

=> d ti ab 1 L15 ANSWER 1 OF 131 CAPLUS COPYRIGHT 2004 ACS on STN TI Gas chromatography of the essential oil of Anthocephalus cadambaAB . . . . . Gas chromatographic analysis showed as main constituents: . . . . . . . .bergamottin, -selinene, curcumenecurcumene, and 4 addnl. unidentified fractions.

256

Shared answers from CAOld=> d ti ab 3

L15 ANSWER 3 OF 131 CAPLUS COPYRIGHT 2004 ACS on STN

TI Emission spectrographic determination of traces of

boron in highly purified graphite

AB Finely powdered graphite was pressed into the hollow

in an . . .

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1 Basic Substance Search Techniques. 2 REGISTY and CAplus File Registry SUBSTANCES File CAPlus...

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