5-amino-1H-indole-2-carboxylic acid

• ChemBase ID: 53093
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(ccc2c(c1)cc([nH]2)C(=O)O)N
• Canonical SMILES: Nc1ccc2c(c1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C9H8N2O2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,10H2,(H,12,13)
• InChIKey: NKFIBMOQAPEKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5-amino-1H-indole-2-carboxylic acid
• Synonyms: 5-Amino-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 152213-40-6
• MDL Number: MFCD08458972
• PubChem SID: 162057856
• PubChem CID: 15340377

CALCULATED PROPERTIES

• Acid pKa: 3.8508937
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0632205
• LogD (pH = 7.4): -2.516751
• Log P: 0.17502545
• Molar Refractivity: 48.9786 cm^3
• Polarizability: 18.997684 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%