6-(2,4-difluorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811664
• Molecular Formular: C12H7F2NO2
• Molecular Mass: 235.1862864
• Monoisotopic Mass: 235.04448491
• SMILES: OC(=O)c1ccc(nc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H7F2NO2/c13-8-2-3-9(10(14)5-8)11-4-1-7(6-15-11)12(16)17/h1-6H,(H,16,17)
• InChIKey: PFOATVDDIXDITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-difluorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2,4-difluorophenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(2,4-DIFLUOROPHENYL)-NICOTINIC ACID

Database IDs

• CAS Number: 505082-74-6

CALCULATED PROPERTIES

• Acid pKa: 3.757555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9610352
• LogD (pH = 7.4): -0.5616376
• Log P: 2.6130853
• Molar Refractivity: 56.3543 cm^3
• Polarizability: 22.084078 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%