(3-fluoro-5-methylpyridin-4-yl)boronic acid

• ChemBase ID: 808928
• Molecular Formular: C6H7BFNO2
• Molecular Mass: 154.9346832
• Monoisotopic Mass: 155.05538709
• SMILES: B(O)(O)c1c(cncc1C)F
• Canonical SMILES: OB(c1c(C)cncc1F)O
• InChI: InChI=1S/C6H7BFNO2/c1-4-2-9-3-5(8)6(4)7(10)11/h2-3,10-11H,1H3
• InChIKey: PEGYCPMGAITWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-5-methylpyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-fluoro-5-methylpyridin-4-ylboronic acid
• Synonyms: 3-FLUORO-5-METHYLPYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 1072952-44-3

CALCULATED PROPERTIES

• Acid pKa: 8.08681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9334704
• LogD (pH = 7.4): 0.85373265
• Log P: 0.9346
• Molar Refractivity: 33.7042 cm^3
• Polarizability: 14.145707 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%