(2-fluoro-5-methylpyridin-3-yl)boronic acid

• ChemBase ID: 808930
• Molecular Formular: C6H7BFNO2
• Molecular Mass: 154.9346832
• Monoisotopic Mass: 155.05538709
• SMILES: B(O)(O)c1c(ncc(c1)C)F
• Canonical SMILES: Cc1cnc(c(c1)B(O)O)F
• InChI: InChI=1S/C6H7BFNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3,10-11H,1H3
• InChIKey: GLYOQOICJWEBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-fluoro-5-methylpyridin-3-ylboronic acid
• Synonyms: 2-FLUORO-5-METHYLPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1072952-45-4

CALCULATED PROPERTIES

• Acid pKa: 7.8589745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3899142
• LogD (pH = 7.4): 1.2627441
• Log P: 1.3918
• Molar Refractivity: 34.7189 cm^3
• Polarizability: 14.144134 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%