[3,5-bis(pyridin-2-yl)phenyl]boronic acid

• ChemBase ID: 797554
• Molecular Formular: C16H13BN2O2
• Molecular Mass: 276.09762
• Monoisotopic Mass: 276.10700807
• SMILES: B(O)(O)c1cc(cc(c1)c1ncccc1)c1ncccc1
• Canonical SMILES: OB(c1cc(cc(c1)c1ccccn1)c1ccccn1)O
• InChI: InChI=1S/C16H13BN2O2/c20-17(21)14-10-12(15-5-1-3-7-18-15)9-13(11-14)16-6-2-4-8-19-16/h1-11,20-21H
• InChIKey: XERXVQRMICFJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(pyridin-2-yl)phenyl]boronic acid
• IUPAC Traditional name: 3,5-bis(pyridin-2-yl)phenylboronic acid
• Synonyms: 3,5-di(pyridin-2-yl)phenylboronic acid

Database IDs

• CAS Number: 1070166-11-8

CALCULATED PROPERTIES

• Acid pKa: 8.589462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.125663
• LogD (pH = 7.4): 3.155188
• Log P: 3.183
• Molar Refractivity: 75.8181 cm^3
• Polarizability: 33.756912 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%