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Cardiodilatin-88 (9CI) structure
Cardiodilatin-88 (9CI) structure

Cardiodilatin-88 (9CI)

Iupac Name:1H-indole-6-carboxylic acid
CAS No.:1670-82-2
Molecular Weight:161.16
1. Names and Identifiers
1.1 Name
Cardiodilatin-88 (9CI)
1.2 Synonyms

Atriopeptin88

1.3 CAS No.
1670-82-2
1.4 CID
595230
1.5 Molecular Formula
C21H20N2O3 (isomer)
1.6 Inchi
InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
1.7 InChkey
GHTDODSYDCPOCW-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC2=C1C=CN2)C(=O)O
1.9 Isomers Smiles
C1=CC(=CC2=C1C=CN2)C(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
248-254℃
3.2 Boiling Point
454.1°Cat760mmHg
3.3 Vapour
8.6E-08mmHg at 25°C
3.4 Refractive Index
1.5050 (estimate)
3.5 Flash Point
126.5°C
4. Safety and Handling
4.1 Risk Statements
R20/21/22;R36/37/38
4.2 Safety Statements
S24/25;S26;S37/39
5. 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

6. Computational chemical data
  • Molecular Weight:161.16g/mol
  • Molecular Formula:C21H20N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • 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 AzT3TACCgCA1AiAI2aE4bNgIJvLAlZGEcQhk0AHI2Ye8yPCOQAAAQAACAACAAACAAAQAAAAAAAAA AA==
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