5-fluoro-6-methoxypyridine-3-carboxylic acid

• ChemBase ID: 288204
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: O=C(O)c1cnc(OC)c(F)c1
• Canonical SMILES: COc1ncc(cc1F)C(=O)O
• InChI: InChI=1S/C7H6FNO3/c1-12-6-5(8)2-4(3-9-6)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: OOYCMDNRKZENOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-6-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-fluoro-6-methoxypyridine-3-carboxylic acid
• Synonyms: 5-Fluoro-6-methoxynicotinic acid

Database IDs

• CAS Number: 953780-42-2
• PubChem SID: 180673735
• PubChem CID: 55265267

CALCULATED PROPERTIES

• Acid pKa: 3.7304554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7767637
• LogD (pH = 7.4): -2.3003125
• Log P: 0.9926445
• Molar Refractivity: 38.1504 cm^3
• Polarizability: 14.174384 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%