3-fluoro-6-methylpyridine-2-carboxylic acid

• ChemBase ID: 93854
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: n1c(c(ccc1C)F)C(=O)O
• Canonical SMILES: Cc1ccc(c(n1)C(=O)O)F
• InChI: InChI=1S/C7H6FNO2/c1-4-2-3-5(8)6(9-4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: OZSDTKZLTREFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-6-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3-fluoro-6-methylpyridine-2-carboxylic acid
• Synonyms: 3-Fluoro-6-methylpicolinic acid; 2-Carboxy-3-fluoro-6-methylpyridine; 3-Fluoro-6-methylpyridine-2-carboxylic acid

Database IDs

• CAS Number: 1256806-43-5
• MDL Number: MFCD17214194
• PubChem SID: 162080513
• PubChem CID: 53395628

CALCULATED PROPERTIES

• Acid pKa: 0.9554918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49004373
• LogD (pH = 7.4): -2.100892
• Log P: 1.0730788
• Molar Refractivity: 35.5932 cm^3
• Polarizability: 13.345421 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/Keep Cold