6-fluoro-4-methylpyridine-3-carboxylic acid

• ChemBase ID: 93851
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: n1cc(c(cc1F)C)C(=O)O
• Canonical SMILES: Cc1cc(F)ncc1C(=O)O
• InChI: InChI=1S/C7H6FNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: KFWMUBBPUAWTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-fluoro-4-methylpyridine-3-carboxylic acid
• Synonyms: 6-Fluoro-4-methylpyridine-3-carboxylic acid; 3-Carboxy-6-fluoro-4-methylpyridine; 6-Fluoro-4-methylnicotinic acid; 2-FLUORO-4-METHYLPYRIDINE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 944582-95-0
• MDL Number: MFCD09260452
• PubChem SID: 162080510
• PubChem CID: 46739274

CALCULATED PROPERTIES

• Acid pKa: 3.5608468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46991012
• LogD (pH = 7.4): -1.8930997
• Log P: 1.4632103
• Molar Refractivity: 37.4296 cm^3
• Polarizability: 13.3374815 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%