3-fluoro-5-methylpyridine-4-carboxylic acid

• ChemBase ID: 292852
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: O=C(O)c1c(C)cncc1F
• Canonical SMILES: OC(=O)c1c(C)cncc1F
• InChI: InChI=1S/C7H6FNO2/c1-4-2-9-3-5(8)6(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: MTFOBDOIKWBSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methylpyridine-4-carboxylic acid
• IUPAC Traditional name: 3-fluoro-5-methylpyridine-4-carboxylic acid
• Synonyms: 3-Fluoro-5-methylisonicotinic acid

Database IDs

• CAS Number: 1211578-10-7
• PubChem SID: 180678383
• PubChem CID: 70700962

CALCULATED PROPERTIES

• Acid pKa: 4.209764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24113208
• LogD (pH = 7.4): -1.9581738
• Log P: 1.0692797
• Molar Refractivity: 36.4149 cm^3
• Polarizability: 13.341094 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%