6-fluoro-4-methoxypyridine-3-carboxylic acid

• ChemBase ID: 815092
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: OC(=O)c1c(cc(nc1)F)OC
• Canonical SMILES: COc1cc(F)ncc1C(=O)O
• InChI: InChI=1S/C7H6FNO3/c1-12-5-2-6(8)9-3-4(5)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: YFIXLJYJLQJSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-fluoro-4-methoxypyridine-3-carboxylic acid
• Synonyms: 6-fluoro-4-methoxynicotinic acid

Database IDs

• CAS Number: 1060805-17-5

CALCULATED PROPERTIES

• Acid pKa: 4.4610996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2833851
• LogD (pH = 7.4): -2.0480547
• Log P: 0.79211766
• Molar Refractivity: 38.8516 cm^3
• Polarizability: 14.17009 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%