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Home> Hot Product Listed A   > A2938/0123696
771-50-6 structure

A2938/0123696

Iupac Name:1H-indole-3-carboxylic acid
CAS No.:771-50-6
Molecular Weight:161.16
Molecular Formula:C20H15CLN6O4S (isomer)
Names and Identifiers
Synonyms

1-(1-adamantyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine 1-(1-adamantyl)-4-[(2-methoxy-4,5-dimethylphenyl)sulfonyl]piperazine 1-(adamantan-1-yl)-4-(2-methoxy-4,5-dimethylbenzenesulfonyl)piperazine 1-[(2-methoxy-4,5-dimethylphenyl)sulfonyl]-4-(tricyclo[3.3.1.1~3,7~]dec-1-yl)piperazine AC1N2MTJ AKOS001739217 AP-263/43354884 MCULE-9289457979 MOLPORT-000-518-975 qznzobokuwwckm-uhfffaoysa-n ST4080574 STK679872 Z1347206012 ZINC4580653

Inchi
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
InChkey
KMAKOBLIOCQGJP-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)C(=O)O
Properties
Melting Point
230-235℃
Safety and Handling
Risk Statements
R21/22;R36/37/38
Safety Statements
S26;S36/37/39
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 771-50-6 EC: A2938/0123696 ·ECHA C&L Inventory for CAS: CAS: 771-50-6 EC: A2938/0123696
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:161.16g/mol
  • Molecular Formula:C20H15CLN6O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2
  • Exact Mass:161.048
  • Monoisotopic Mass:161.048
  • Complexity:193
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:53.1A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCo AzT3TACCgCA1AiAI2aE4bNgIJvrAlZGEcYhm0AHI2ce8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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