5,6-dichloro-1H-indole-2-carboxylic acid

• ChemBase ID: 256314
• Molecular Formular: C9H5Cl2NO2
• Molecular Mass: 230.0475
• Monoisotopic Mass: 228.96973377
• SMILES: c1([nH]c2c(c1)cc(c(c2)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1cc2[nH]c(cc2cc1Cl)C(=O)O
• InChI: InChI=1S/C9H5Cl2NO2/c10-5-1-4-2-8(9(13)14)12-7(4)3-6(5)11/h1-3,12H,(H,13,14)
• InChIKey: PITVZRMNFBGRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 5,6-dichloro-1H-indole-2-carboxylic acid
• Synonyms: 5,6-dichloro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09802223
• PubChem SID: 164312224
• PubChem CID: 22267674

CALCULATED PROPERTIES

• Acid pKa: 3.6003582
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.96266925
• LogD (pH = 7.4): -0.4852282
• Log P: 2.8576813
• Molar Refractivity: 53.8878 cm^3
• Polarizability: 21.682274 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 321 - 323°C
• Hydrophobicity(logP): 3.546

Product Information

• Purity: 95%