4-fluoro-2-methoxypyridine-3-carboxylic acid

• ChemBase ID: 814753
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: OC(=O)c1c(ccnc1OC)F
• Canonical SMILES: COc1nccc(c1C(=O)O)F
• InChI: InChI=1S/C7H6FNO3/c1-12-6-5(7(10)11)4(8)2-3-9-6/h2-3H,1H3,(H,10,11)
• InChIKey: ORHZNDYRRYQHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 4-fluoro-2-methoxypyridine-3-carboxylic acid
• Synonyms: 4-fluoro-2-methoxynicotinic acid

Database IDs

• CAS Number: 1060806-71-4

CALCULATED PROPERTIES

• Acid pKa: 5.228129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5347258
• LogD (pH = 7.4): -1.1637241
• Log P: 0.9926445
• Molar Refractivity: 38.1504 cm^3
• Polarizability: 14.17585 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%