[2-(benzyloxy)pyrimidin-5-yl]boronic acid

• ChemBase ID: 807348
• Molecular Formular: C11H11BN2O3
• Molecular Mass: 230.02764
• Monoisotopic Mass: 230.08627262
• SMILES: B(O)(O)c1cnc(nc1)OCc1ccccc1
• Canonical SMILES: OB(c1cnc(nc1)OCc1ccccc1)O
• InChI: InChI=1S/C11H11BN2O3/c15-12(16)10-6-13-11(14-7-10)17-8-9-4-2-1-3-5-9/h1-7,15-16H,8H2
• InChIKey: CYHDQODLSLRGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzyloxy)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(benzyloxy)pyrimidin-5-ylboronic acid
• Synonyms: 2-(BENZYLOXY)PYRIMIDINE-5-BORONIC ACID

Database IDs

• CAS Number: 1217500-86-1

CALCULATED PROPERTIES

• Acid pKa: 8.195458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7099295
• LogD (pH = 7.4): 1.6465969
• Log P: 1.7108
• Molar Refractivity: 58.2896 cm^3
• Polarizability: 23.87168 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%