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

• ChemBase ID: 95159
• Molecular Formular: C9H5F2NO2
• Molecular Mass: 197.1383064
• Monoisotopic Mass: 197.02883485
• SMILES: [nH]1c2c(cc(c(c2)F)F)cc1C(=O)O
• Canonical SMILES: Fc1cc2[nH]c(cc2cc1F)C(=O)O
• InChI: InChI=1S/C9H5F2NO2/c10-5-1-4-2-8(9(13)14)12-7(4)3-6(5)11/h1-3,12H,(H,13,14)
• InChIKey: XBVUJSXNSDFADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 169674-35-5
• MDL Number: MFCD01863160
• PubChem SID: 162081809
• PubChem CID: 18986251

CALCULATED PROPERTIES

• Acid pKa: 3.6020455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.041611336
• LogD (pH = 7.4): -1.4073249
• Log P: 1.9349958
• Molar Refractivity: 44.711 cm^3
• Polarizability: 17.3078 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 97%