2-fluoro-4-methylpyridine-3-carboxylic acid

• ChemBase ID: 815065
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: OC(=O)c1c(ccnc1F)C
• Canonical SMILES: OC(=O)c1c(C)ccnc1F
• InChI: InChI=1S/C7H6FNO2/c1-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: ZVJKNZFRFJDNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-fluoro-4-methylpyridine-3-carboxylic acid
• Synonyms: 2-fluoro-4-methylnicotinic acid

Database IDs

• CAS Number: 1060804-77-4

CALCULATED PROPERTIES

• Acid pKa: 4.328012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26483324
• LogD (pH = 7.4): -1.4792165
• Log P: 1.4632103
• Molar Refractivity: 37.4296 cm^3
• Polarizability: 13.339052 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%