6-fluoro-4-methoxypyridine-2-carboxylic acid

• ChemBase ID: 815091
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: OC(=O)c1cc(cc(n1)F)OC
• Canonical SMILES: COc1cc(F)nc(c1)C(=O)O
• InChI: InChI=1S/C7H6FNO3/c1-12-4-2-5(7(10)11)9-6(8)3-4/h2-3H,1H3,(H,10,11)
• InChIKey: KXMYPUVHSAMYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 6-fluoro-4-methoxypyridine-2-carboxylic acid
• Synonyms: 6-fluoro-4-methoxypicolinic acid

Database IDs

• CAS Number: 1060805-15-3

CALCULATED PROPERTIES

• Acid pKa: 3.4462342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8667417
• LogD (pH = 7.4): -2.213187
• Log P: 1.1779679
• Molar Refractivity: 38.4796 cm^3
• Polarizability: 14.174179 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%