4-fluoro-6-methylpyridine-2-carboxylic acid

• ChemBase ID: 814689
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: OC(=O)c1cc(cc(n1)C)F
• Canonical SMILES: Fc1cc(C)nc(c1)C(=O)O
• InChI: InChI=1S/C7H6FNO2/c1-4-2-5(8)3-6(9-4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: DXPBCHWYQINZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-6-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 4-fluoro-6-methylpyridine-2-carboxylic acid
• Synonyms: 4-fluoro-6-methylpicolinic acid

Database IDs

• CAS Number: 1060805-99-3

CALCULATED PROPERTIES

• Acid pKa: 0.8394599
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0259855
• LogD (pH = 7.4): -2.0718756
• Log P: -0.9216896
• Molar Refractivity: 35.5932 cm^3
• Polarizability: 13.343047 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%