1H-indole-7-carboxylic acid

• ChemBase ID: 22326
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(c2[nH]ccc2ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1[nH]cc2
• InChI: InChI=1S/C9H7NO2/c11-9(12)7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,(H,11,12)
• InChIKey: IPDOBVFESNNYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-7-carboxylic acid
• IUPAC Traditional name: 1H-indole-7-carboxylic acid
• Synonyms: 1H-Indole-7-carboxylic acid; Indole-7-carboxylic acid; 1H-Indole-7-carboxylic acid 98%; Indole-7-carboxylic acid; 吲哚-7-羧酸

Database IDs

• CAS Number: 1670-83-3
• EC Number: 216-801-5
• MDL Number: MFCD00210442
• PubChem SID: 160985633
• PubChem CID: 74281

CALCULATED PROPERTIES

• Acid pKa: 3.5327892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.23053919
• LogD (pH = 7.4): -1.6357408
• Log P: 1.7295908
• Molar Refractivity: 44.4007 cm^3
• Polarizability: 17.859653 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-205°C; 204 °C; 206 - 207°C
• Hydrophobicity(logP): 2.067

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false; 是

Product Information

• Purity: >95%; 90%; 95%; 97%; 98%
• Classification: Derivatives & analogs of Natural Compounds