6-(3-fluorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811635
• Molecular Formular: C12H8FNO2
• Molecular Mass: 217.1958232
• Monoisotopic Mass: 217.05390672
• SMILES: OC(=O)c1ccc(nc1)c1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H8FNO2/c13-10-3-1-2-8(6-10)11-5-4-9(7-14-11)12(15)16/h1-7H,(H,15,16)
• InChIKey: OYDONGYKOJEHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3-fluorophenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(3-FLUOROPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 582325-22-2

CALCULATED PROPERTIES

• Acid pKa: 3.8833473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8275518
• LogD (pH = 7.4): -0.6992972
• Log P: 2.3052034
• Molar Refractivity: 56.1379 cm^3
• Polarizability: 22.35933 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%