5-(2,4-difluorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811624
• Molecular Formular: C12H7F2NO2
• Molecular Mass: 235.1862864
• Monoisotopic Mass: 235.04448491
• SMILES: n1cc(cc(c1)c1c(cc(cc1)F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C12H7F2NO2/c13-9-1-2-10(11(14)4-9)7-3-8(12(16)17)6-15-5-7/h1-6H,(H,16,17)
• InChIKey: XOVWLKSCPLTSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2,4-difluorophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(2,4-DIFLUOROPHENYL)PYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 887973-46-8

CALCULATED PROPERTIES

• Acid pKa: 3.9070487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5678621
• LogD (pH = 7.4): -0.9493246
• Log P: 2.0240946
• Molar Refractivity: 56.7263 cm^3
• Polarizability: 22.082113 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%