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

• ChemBase ID: 813200
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(c(c2ccccc2[nH]1)O)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1O)cccc2
• InChI: InChI=1S/C9H7NO3/c11-8-5-3-1-2-4-6(5)10-7(8)9(12)13/h1-4,10-11H,(H,12,13)
• InChIKey: AMXMODDEDUGKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-1H-indole-2-carboxylic acid
• Synonyms: 3-HYDROXY-1H-INDOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 6245-93-8

CALCULATED PROPERTIES

• Acid pKa: 3.4013665
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.09023952
• LogD (pH = 7.4): -1.406529
• Log P: 1.9960265
• Molar Refractivity: 46.2591 cm^3
• Polarizability: 18.47526 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%