[5-(benzyloxy)pyridin-3-yl]boronic acid

• ChemBase ID: 807260
• Molecular Formular: C12H12BNO3
• Molecular Mass: 229.03958
• Monoisotopic Mass: 229.09102365
• SMILES: B(O)(O)c1cncc(c1)OCc1ccccc1
• Canonical SMILES: OB(c1cncc(c1)OCc1ccccc1)O
• InChI: InChI=1S/C12H12BNO3/c15-13(16)11-6-12(8-14-7-11)17-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2
• InChIKey: IGKYPUBWQHKLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(benzyloxy)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-(benzyloxy)pyridin-3-ylboronic acid
• Synonyms: 5-BENZYLOXY-3-PYRIDINYLBORONIC ACID

Database IDs

• CAS Number: 1190423-61-0

CALCULATED PROPERTIES

• Acid pKa: 8.283625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8470573
• LogD (pH = 7.4): 1.7986405
• Log P: 1.8518
• Molar Refractivity: 59.5224 cm^3
• Polarizability: 24.743872 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%