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

• ChemBase ID: 811622
• Molecular Formular: C12H7F2NO2
• Molecular Mass: 235.1862864
• Monoisotopic Mass: 235.04448491
• SMILES: n1cc(cc(c1)c1c(c(ccc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1)c1cccc(c1F)F
• InChI: InChI=1S/C12H7F2NO2/c13-10-3-1-2-9(11(10)14)7-4-8(12(16)17)6-15-5-7/h1-6H,(H,16,17)
• InChIKey: XYLKJNIKNDDOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887973-47-9

CALCULATED PROPERTIES

• Acid pKa: 3.8956294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5668955
• LogD (pH = 7.4): -0.9498485
• Log P: 2.0363457
• Molar Refractivity: 56.7263 cm^3
• Polarizability: 22.082176 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%