6-(2,5-difluorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811663
• Molecular Formular: C12H7F2NO2
• Molecular Mass: 235.1862864
• Monoisotopic Mass: 235.04448491
• SMILES: OC(=O)c1ccc(nc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1ccc(cn1)C(=O)O)F
• InChI: InChI=1S/C12H7F2NO2/c13-8-2-3-10(14)9(5-8)11-4-1-7(6-15-11)12(16)17/h1-6H,(H,16,17)
• InChIKey: QOQXOLCYSOUONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-difluorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2,5-difluorophenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(2,5-DIFLUOROPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 887976-55-8

CALCULATED PROPERTIES

• Acid pKa: 3.7456079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9588341
• LogD (pH = 7.4): -0.5626622
• Log P: 2.7316358
• Molar Refractivity: 56.3543 cm^3
• Polarizability: 22.08721 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%