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

• ChemBase ID: 288082
• Molecular Formular: C17H20BNO2
• Molecular Mass: 281.1572
• Monoisotopic Mass: 281.15870929
• SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)c1ccncc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)c1ccncc1
• InChI: InChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14/h5-12H,1-4H3
• InChIKey: PTNMCYWJKRZCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• IUPAC Traditional name: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
• Synonyms: 4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine

Database IDs

• CAS Number: 1009033-87-7
• MDL Number: MFCD12828171
• PubChem SID: 180673613
• PubChem CID: 58526497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1887145
• LogD (pH = 7.4): 4.271708
• Log P: 4.2729
• Molar Refractivity: 78.6924 cm^3
• Polarizability: 34.118404 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%