4,7-difluoro-1H-indole-2-carboxylic acid

• ChemBase ID: 276398
• Molecular Formular: C9H5F2NO2
• Molecular Mass: 197.1383064
• Monoisotopic Mass: 197.02883485
• SMILES: [nH]1c(cc2c1c(ccc2F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)c(F)ccc2F
• InChI: InChI=1S/C9H5F2NO2/c10-5-1-2-6(11)8-4(5)3-7(12-8)9(13)14/h1-3,12H,(H,13,14)
• InChIKey: OIJKDNJQZYVNGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-difluoro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,7-difluoro-1H-indole-2-carboxylic acid
• Synonyms: 4,7-difluoro-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD01863159
• PubChem SID: 164332308
• PubChem CID: 22338125

CALCULATED PROPERTIES

• Acid pKa: 3.6308758
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.069439515
• LogD (pH = 7.4): -1.3967985
• Log P: 1.9349958
• Molar Refractivity: 44.711 cm^3
• Polarizability: 17.320816 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 2.526

Product Information

• Purity: 95%