5-(3-fluoro-4-methylphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 290928
• Molecular Formular: C13H10FNO2
• Molecular Mass: 231.2224032
• Monoisotopic Mass: 231.06955679
• SMILES: O=C(O)c1cncc(c2ccc(C)c(F)c2)c1
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C13H10FNO2/c1-8-2-3-9(5-12(8)14)10-4-11(13(16)17)7-15-6-10/h2-7H,1H3,(H,16,17)
• InChIKey: QTFPKJSSHWDDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluoro-4-methylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-fluoro-4-methylphenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3-Fluoro-4-methylphenyl)nicotinic acid

Database IDs

• CAS Number: 1261946-42-2
• PubChem SID: 180676459
• PubChem CID: 53222849

CALCULATED PROPERTIES

• Acid pKa: 3.9737103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94482666
• LogD (pH = 7.4): -0.57520926
• Log P: 2.3266802
• Molar Refractivity: 61.5511 cm^3
• Polarizability: 24.119923 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%