6-hydroxy-1H-indole-2-carboxylic acid

• ChemBase ID: 117500
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1([nH]c2c(c1)ccc(c2)O)C(=O)O
• Canonical SMILES: Oc1ccc2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C9H7NO3/c11-6-2-1-5-3-8(9(12)13)10-7(5)4-6/h1-4,10-11H,(H,12,13)
• InChIKey: HJUFFOMJRAXIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-1H-indole-2-carboxylic acid
• Synonyms: 6-hydroxy-1H-indole-2-carboxylic acid; 6-Hydroxyindole-2-carboxylic acid

Database IDs

• CAS Number: 40047-23-2
• MDL Number: MFCD01549019
• PubChem SID: 162089995
• PubChem CID: 22350191

CALCULATED PROPERTIES

• Acid pKa: 3.600844
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.54855585
• LogD (pH = 7.4): -1.999814
• Log P: 1.3460265
• Molar Refractivity: 46.2591 cm^3
• Polarizability: 18.467941 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.679

Product Information

• Purity: 95+%; 97%