4-fluoro-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 814691
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: OC(=O)c1c(cc(nc1)C)F
• Canonical SMILES: Cc1cc(F)c(cn1)C(=O)O
• InChI: InChI=1S/C7H6FNO2/c1-4-2-6(8)5(3-9-4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: XCZZMOINOMKPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-fluoro-6-methylpyridine-3-carboxylic acid
• Synonyms: 4-fluoro-6-methylnicotinic acid

Database IDs

• CAS Number: 1060806-01-0

CALCULATED PROPERTIES

• Acid pKa: 2.8933527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53023756
• LogD (pH = 7.4): -2.0159712
• Log P: -0.3079408
• Molar Refractivity: 35.9652 cm^3
• Polarizability: 13.338459 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%