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

• ChemBase ID: 812318
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1c(c2cc(ccc2[nH]1)N)C(=O)O
• Canonical SMILES: Nc1ccc2c(c1)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C9H8N2O2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,10H2,(H,12,13)
• InChIKey: HKOLMJPBDIBCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 5-amino-1H-indole-3-carboxylic acid
• Synonyms: 5-AMINO-1H-INDOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 6960-44-7

CALCULATED PROPERTIES

• Acid pKa: 3.821149
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.001381
• LogD (pH = 7.4): -2.4435244
• Log P: 0.28297615
• Molar Refractivity: 49.1011 cm^3
• Polarizability: 18.997122 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%