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

• ChemBase ID: 288087
• Molecular Formular: C17H20BNO2
• Molecular Mass: 281.1572
• Monoisotopic Mass: 281.15870929
• SMILES: CC1(OB(c2ccc(c3ncccc3)cc2)OC1(C)C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)14-10-8-13(9-11-14)15-7-5-6-12-19-15/h5-12H,1-4H3
• InChIKey: CMGIUUPUDMXXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 908350-80-1
• MDL Number: MFCD11973624
• PubChem SID: 180673618
• PubChem CID: 53482118

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.650269
• LogD (pH = 7.4): 4.671719
• Log P: 4.672
• Molar Refractivity: 78.3204 cm^3
• Polarizability: 34.122643 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%