6-amino-1H-indole-3-carboxylic acid

• ChemBase ID: 271672
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c[nH]c2c1ccc(c2)N)C(=O)O
• Canonical SMILES: Nc1ccc2c(c1)[nH]cc2C(=O)O
• InChI: InChI=1S/C9H8N2O2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,10H2,(H,12,13)
• InChIKey: LOPPIPLZGUYXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 6-amino-1H-indole-3-carboxylic acid
• Synonyms: 6-amino-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD13178386
• PubChem SID: 164327582
• PubChem CID: 256097

CALCULATED PROPERTIES

• Acid pKa: 3.1513708
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0521688
• LogD (pH = 7.4): -2.4602392
• Log P: 0.16154636
• Molar Refractivity: 49.1011 cm^3
• Polarizability: 18.995897 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.976

Product Information

• Purity: 95%