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

• ChemBase ID: 290931
• Molecular Formular: C12H7F2NO2
• Molecular Mass: 235.1862864
• Monoisotopic Mass: 235.04448491
• SMILES: O=C(O)c1nc(c2cc(F)ccc2F)ccc1
• Canonical SMILES: Fc1ccc(c(c1)c1cccc(n1)C(=O)O)F
• InChI: InChI=1S/C12H7F2NO2/c13-7-4-5-9(14)8(6-7)10-2-1-3-11(15-10)12(16)17/h1-6H,(H,16,17)
• InChIKey: WRVCKFUPPIVQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-difluorophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(2,5-difluorophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(2,5-Difluorophenyl)picolinic acid

Database IDs

• CAS Number: 887983-00-8
• PubChem SID: 180676462
• PubChem CID: 24730148

CALCULATED PROPERTIES

• Acid pKa: 0.7228647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2406843
• LogD (pH = 7.4): -0.21597126
• Log P: 3.1174862
• Molar Refractivity: 55.9823 cm^3
• Polarizability: 22.092373 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%