(5-fluoro-6-methylpyridin-2-yl)boronic acid

• ChemBase ID: 806346
• Molecular Formular: C6H7BFNO2
• Molecular Mass: 154.9346832
• Monoisotopic Mass: 155.05538709
• SMILES: B(O)(O)c1nc(c(cc1)F)C
• Canonical SMILES: OB(c1ccc(c(n1)C)F)O
• InChI: InChI=1S/C6H7BFNO2/c1-4-5(8)2-3-6(9-4)7(10)11/h2-3,10-11H,1H3
• InChIKey: WDAILCPJIWDYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-6-methylpyridin-2-yl)boronic acid
• IUPAC Traditional name: 5-fluoro-6-methylpyridin-2-ylboronic acid
• Synonyms: 5-FLUORO-6-METHYLPYRIDINE-2-BORONIC ACID

Database IDs

• CAS Number: 1208101-45-4

CALCULATED PROPERTIES

• Acid pKa: 8.092368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3354934
• LogD (pH = 7.4): 1.256687
• Log P: 1.3366
• Molar Refractivity: 33.568 cm^3
• Polarizability: 14.147903 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%