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

• ChemBase ID: 814692
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: OC(=O)c1c(ccnc1C)F
• Canonical SMILES: OC(=O)c1c(F)ccnc1C
• InChI: InChI=1S/C7H6FNO2/c1-4-6(7(10)11)5(8)2-3-9-4/h2-3H,1H3,(H,10,11)
• InChIKey: ZCGODCRPPANEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060806-03-2

CALCULATED PROPERTIES

• Acid pKa: 2.8269694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7113481
• LogD (pH = 7.4): -2.135056
• Log P: -0.5087997
• Molar Refractivity: 35.9652 cm^3
• Polarizability: 13.33923 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%