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

• ChemBase ID: 812334
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1cc2c(cc(cc2[nH]1)C(=O)O)O
• Canonical SMILES: OC(=O)c1cc(O)c2c(c1)[nH]cc2
• InChI: InChI=1S/C9H7NO3/c11-8-4-5(9(12)13)3-7-6(8)1-2-10-7/h1-4,10-11H,(H,12,13)
• InChIKey: TXZOAKBAZXCPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1H-indole-6-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1H-indole-6-carboxylic acid
• Synonyms: 4-HYDROXY-6-INDOLECARBOXYLIC ACID

Database IDs

• CAS Number: 40990-52-1

CALCULATED PROPERTIES

• Acid pKa: 3.5923638
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.47691512
• LogD (pH = 7.4): -1.9370391
• Log P: 1.4260254
• Molar Refractivity: 46.3816 cm^3
• Polarizability: 18.46675 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%