1-{4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 300954
• Molecular Formular: C18H27BN2O3
• Molecular Mass: 330.22958
• Monoisotopic Mass: 330.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)N1CCN(CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H27BN2O3/c1-14(22)20-10-12-21(13-11-20)16-8-6-15(7-9-16)19-23-17(2,3)18(4,5)24-19/h6-9H,10-13H2,1-5H3
• InChIKey: VRZVSHHLWMAHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl}ethanone
• Synonyms: 1-(4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl)ethanone; 4-(4-Acetyl-1-piperazinyl)benzeneboronic acid pinacol ester

Database IDs

• CAS Number: 1218791-38-8
• MDL Number: MFCD13195756

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2694385
• LogD (pH = 7.4): 3.2694993
• Log P: 3.2695
• Molar Refractivity: 90.463 cm^3
• Polarizability: 36.66613 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%