6-fluoro-4-methylpyridine-2-carboxylic acid

• ChemBase ID: 815064
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: OC(=O)c1cc(cc(n1)F)C
• Canonical SMILES: Cc1cc(F)nc(c1)C(=O)O
• InChI: InChI=1S/C7H6FNO2/c1-4-2-5(7(10)11)9-6(8)3-4/h2-3H,1H3,(H,10,11)
• InChIKey: UEWXPVIBHQNDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 6-fluoro-4-methylpyridine-2-carboxylic acid
• Synonyms: 6-fluoro-4-methylpicolinic acid

Database IDs

• CAS Number: 1060804-75-2

CALCULATED PROPERTIES

• Acid pKa: 3.538856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10547223
• LogD (pH = 7.4): -1.5144322
• Log P: 1.8490607
• Molar Refractivity: 37.0576 cm^3
• Polarizability: 13.34272 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%