3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

• ChemBase ID: 288088
• Molecular Formular: C17H20BNO2
• Molecular Mass: 281.1572
• Monoisotopic Mass: 281.15870929
• SMILES: CC1(OB(c2ccc(c3cccnc3)cc2)OC1(C)C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)15-9-7-13(8-10-15)14-6-5-11-19-12-14/h5-12H,1-4H3
• InChIKey: MMHFCEWVMQXVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• IUPAC Traditional name: 3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• Synonyms: 4-(3-Pyridinyl)phenylboronic acid pinacol ester; 3-[4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-pyridine

Database IDs

• CAS Number: 929203-04-3
• PubChem SID: 180673619
• PubChem CID: 57345859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.215829
• LogD (pH = 7.4): 4.2721224
• Log P: 4.2729
• Molar Refractivity: 78.6924 cm^3
• Polarizability: 34.12054 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%