3-[bis(pyridin-3-yl)-1,3,5,2,4,6-trioxatriborinan-2-yl]pyridine

• ChemBase ID: 177178
• Molecular Formular: C15H12B3N3O3
• Molecular Mass: 314.70708
• Monoisotopic Mass: 315.11578246
• SMILES: O1B(OB(OB1c1cccnc1)c1cccnc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)B1OB(OB(O1)c1cccnc1)c1cccnc1
• InChI: InChI=1S/C15H12B3N3O3/c1-4-13(10-19-7-1)16-22-17(14-5-2-8-20-11-14)24-18(23-16)15-6-3-9-21-12-15/h1-12H
• InChIKey: WZOMHJNOGJDTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(pyridin-3-yl)-1,3,5,2,4,6-trioxatriborinan-2-yl]pyridine
• IUPAC Traditional name: 3-[bis(pyridin-3-yl)-1,3,5,2,4,6-trioxatriborinan-2-yl]pyridine
• Synonyms: 3-Pyridylboroxin, TrihydrateSee P991350

Database IDs

• PubChem SID: 164233088
• PubChem CID: 10870758

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6874986
• LogD (pH = 7.4): 1.7106023
• Log P: 1.7109
• Molar Refractivity: 109.2969 cm^3
• Polarizability: 35.096897 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 270°C dec.