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

• ChemBase ID: 814749
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: OC(=O)c1cc(cc(n1)OC)F
• Canonical SMILES: COc1cc(F)cc(n1)C(=O)O
• InChI: InChI=1S/C7H6FNO3/c1-12-6-3-4(8)2-5(9-6)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: HNQWJCXFNZKNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060806-64-5

CALCULATED PROPERTIES

• Acid pKa: 3.5876698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6712624
• LogD (pH = 7.4): -2.013687
• Log P: 1.3784949
• Molar Refractivity: 37.7784 cm^3
• Polarizability: 14.1783285 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%