6-fluoro-5-methylpyridine-2-carboxylic acid

• ChemBase ID: 801688
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: OC(=O)c1ccc(c(n1)F)C
• Canonical SMILES: OC(=O)c1ccc(c(n1)F)C
• InChI: InChI=1S/C7H6FNO2/c1-4-2-3-5(7(10)11)9-6(4)8/h2-3H,1H3,(H,10,11)
• InChIKey: GXZVDBKRRFNZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-5-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-fluoro-5-methylpyridine-2-carboxylic acid
• Synonyms: 6-FLUORO-5-METHYLPICOLINIC ACID

Database IDs

• CAS Number: 1211524-30-9

CALCULATED PROPERTIES

• Acid pKa: 3.6405902
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.007195604
• LogD (pH = 7.4): -1.4794066
• Log P: 1.8490607
• Molar Refractivity: 37.0576 cm^3
• Polarizability: 13.345355 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%