4,5-dichloro-1H-indole-2-carboxylic acid

• ChemBase ID: 258667
• Molecular Formular: C9H5Cl2NO2
• Molecular Mass: 230.0475
• Monoisotopic Mass: 228.96973377
• SMILES: c12cc([nH]c1ccc(c2Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)ccc(c2Cl)Cl
• InChI: InChI=1S/C9H5Cl2NO2/c10-5-1-2-6-4(8(5)11)3-7(12-6)9(13)14/h1-3,12H,(H,13,14)
• InChIKey: STMAOBOTFAMOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,5-dichloro-1H-indole-2-carboxylic acid
• Synonyms: 4,5-dichloro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664456
• PubChem SID: 164314577
• PubChem CID: 3614859

CALCULATED PROPERTIES

• Acid pKa: 3.604988
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9671355
• LogD (pH = 7.4): -0.48360673
• Log P: 2.8576813
• Molar Refractivity: 53.8878 cm^3
• Polarizability: 21.690683 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): 3.455

Product Information

• Purity: 95%