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

• ChemBase ID: 290137
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: O=C(c1[nH]c2c(c1)cccc2O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)c(O)ccc2
• InChI: InChI=1S/C9H7NO3/c11-7-3-1-2-5-4-6(9(12)13)10-8(5)7/h1-4,10-11H,(H,12,13)
• InChIKey: RKTALADUQKJJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 7-hydroxy-1H-indole-2-carboxylic acid
• Synonyms: 7-Hydroxyindole-2-carboxylic acid; 7-Hydroxy-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 84639-84-9
• PubChem SID: 180675668
• PubChem CID: 20039897

CALCULATED PROPERTIES

• Acid pKa: 3.6301913
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5202221
• LogD (pH = 7.4): -1.9882225
• Log P: 1.3460265
• Molar Refractivity: 46.2591 cm^3
• Polarizability: 18.474293 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%