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

• ChemBase ID: 117502
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(cc2c([nH]1)cccc2O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cccc2O
• InChI: InChI=1S/C9H7NO3/c11-8-3-1-2-6-5(8)4-7(10-6)9(12)13/h1-4,10-11H,(H,12,13)
• InChIKey: IVVRSMJJVHKMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1H-indole-2-carboxylic acid
• Synonyms: 4-hydroxy-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 80129-52-8
• MDL Number: MFCD13178446
• PubChem SID: 162089860
• PubChem CID: 14859101

CALCULATED PROPERTIES

• Acid pKa: 3.6305628
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.51991147
• LogD (pH = 7.4): -1.9918922
• Log P: 1.3460265
• Molar Refractivity: 46.2591 cm^3
• Polarizability: 18.47202 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.64

Product Information

• Purity: 95+%