1H-indole-2,3-dicarboxylic acid

• ChemBase ID: 53090
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: c1ccc2c(c1)[nH]c(c2C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1c([nH]c2c1cccc2)C(=O)O
• InChI: InChI=1S/C10H7NO4/c12-9(13)7-5-3-1-2-4-6(5)11-8(7)10(14)15/h1-4,11H,(H,12,13)(H,14,15)
• InChIKey: MBNROFBGTNXXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-2,3-dicarboxylic acid
• IUPAC Traditional name: 1H-indole-2,3-dicarboxylic acid
• Synonyms: 1H-Indole-2,3-dicarboxylic acid

Database IDs

• CAS Number: 103030-09-7
• MDL Number: MFCD00159856
• PubChem SID: 162057853
• PubChem CID: 22394383

CALCULATED PROPERTIES

• Acid pKa: 3.6038897
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1250708
• LogD (pH = 7.4): -4.3124356
• Log P: 1.3071748
• Molar Refractivity: 51.5344 cm^3
• Polarizability: 20.231972 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%