1H-indole-2,6-dicarboxylic acid

• ChemBase ID: 53087
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: c1c(cc2c(c1)cc([nH]2)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C10H7NO4/c12-9(13)6-2-1-5-3-8(10(14)15)11-7(5)4-6/h1-4,11H,(H,12,13)(H,14,15)
• InChIKey: WXXRCNKKYCNYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indole-2,6-dicarboxylic acid
• IUPAC Traditional name: 1H-indole-2,6-dicarboxylic acid
• Synonyms: 1H-Indole-2,6-dicarboxylic acid

Database IDs

• CAS Number: 103027-97-0
• MDL Number: MFCD03095180
• PubChem SID: 162057850
• PubChem CID: 4715441

CALCULATED PROPERTIES

• Acid pKa: 3.4193544
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1951318
• LogD (pH = 7.4): -5.2481427
• Log P: 1.3071748
• Molar Refractivity: 51.5344 cm^3
• Polarizability: 20.225056 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%