3-fluoro-6-methoxypyridine-2-carboxylic acid

• ChemBase ID: 54737
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: c1(c(ccc(n1)OC)F)C(=O)O
• Canonical SMILES: COc1ccc(c(n1)C(=O)O)F
• InChI: InChI=1S/C7H6FNO3/c1-12-5-3-2-4(8)6(9-5)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: AXSBPWGUSHDMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-6-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 3-fluoro-6-methoxypyridine-2-carboxylic acid
• Synonyms: 3-Fluoro-6-methoxypyridine-2-carboxylic acid

Database IDs

• CAS Number: 1214328-79-6
• MDL Number: MFCD13185873
• PubChem SID: 162059500
• PubChem CID: 54758844

CALCULATED PROPERTIES

• Acid pKa: 3.8728693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2543815
• LogD (pH = 7.4): -1.8494196
• Log P: 1.3784949
• Molar Refractivity: 37.7784 cm^3
• Polarizability: 14.180981 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%