6-fluoro-5-methylpyridine-3-carboxylic acid

• ChemBase ID: 807666
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: n1c(c(cc(c1)C(=O)O)C)F
• Canonical SMILES: OC(=O)c1cnc(c(c1)C)F
• InChI: InChI=1S/C7H6FNO2/c1-4-2-5(7(10)11)3-9-6(4)8/h2-3H,1H3,(H,10,11)
• InChIKey: ZGZDYHOLKCERQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-5-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-fluoro-5-methylpyridine-3-carboxylic acid
• Synonyms: 2-FLUORO-3-METHYL-PYRIDINE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 885267-35-6

CALCULATED PROPERTIES

• Acid pKa: 3.7494297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2878412
• LogD (pH = 7.4): -1.8216692
• Log P: 1.4632103
• Molar Refractivity: 37.4296 cm^3
• Polarizability: 13.339523 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%