[4-(1-phenyl-1H-1,3-benzodiazol-2-yl)phenyl]boronic acid

• ChemBase ID: 798411
• Molecular Formular: C19H15BN2O2
• Molecular Mass: 314.1456
• Monoisotopic Mass: 314.12265813
• SMILES: B(O)(O)c1ccc(cc1)c1n(c2c(n1)cccc2)c1ccccc1
• Canonical SMILES: OB(c1ccc(cc1)c1nc2c(n1c1ccccc1)cccc2)O
• InChI: InChI=1S/C19H15BN2O2/c23-20(24)15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16/h1-13,23-24H
• InChIKey: PBSIVXAPTBHFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-phenyl-1H-1,3-benzodiazol-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(1-phenyl-1,3-benzodiazol-2-yl)phenylboronic acid
• Synonyms: 4-(1-phenyl-1h-benzimidazol-2-yl)phenylboronic acid

Database IDs

• CAS Number: 952514-79-3

CALCULATED PROPERTIES

• Acid pKa: 8.664641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9131722
• LogD (pH = 7.4): 4.939751
• Log P: 4.9633
• Molar Refractivity: 109.6092 cm^3
• Polarizability: 38.533974 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%