5-fluoro-2-methoxypyridine-4-carboxylic acid

• ChemBase ID: 796529
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: OC(=O)c1cc(ncc1F)OC
• Canonical SMILES: COc1ncc(c(c1)C(=O)O)F
• InChI: InChI=1S/C7H6FNO3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3H,1H3,(H,10,11)
• InChIKey: CKSDXJOTYUMLJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 5-fluoro-2-methoxypyridine-4-carboxylic acid
• Synonyms: 5-Fluoro-2-Methoxyisonicotinic acid

Database IDs

• CAS Number: 884495-30-1

CALCULATED PROPERTIES

• Acid pKa: 4.3604355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17555879
• LogD (pH = 7.4): -1.9255387
• Log P: 0.9926445
• Molar Refractivity: 38.1504 cm^3
• Polarizability: 14.17583 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%