(3-fluoro-2-methylpyridin-4-yl)boronic acid

• ChemBase ID: 807236
• Molecular Formular: C6H7BFNO2
• Molecular Mass: 154.9346832
• Monoisotopic Mass: 155.05538709
• SMILES: B(O)(O)c1c(c(ncc1)C)F
• Canonical SMILES: OB(c1ccnc(c1F)C)O
• InChI: InChI=1S/C6H7BFNO2/c1-4-6(8)5(7(10)11)2-3-9-4/h2-3,10-11H,1H3
• InChIKey: WSDDELAHKCYGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-2-methylpyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-fluoro-2-methylpyridin-4-ylboronic acid
• Synonyms: 3-FLUORO-2-METHYLPYRIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.045164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63672787
• LogD (pH = 7.4): 0.5497696
• Log P: 0.638
• Molar Refractivity: 33.2545 cm^3
• Polarizability: 14.146376 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%