1-methyl-4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine

• ChemBase ID: 101645
• Molecular Formular: C18H27BN2O3
• Molecular Mass: 330.22958
• Monoisotopic Mass: 330.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)N2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-7-14(13-15)16(22)21-11-9-20(5)10-12-21/h6-8,13H,9-12H2,1-5H3
• InChIKey: ZYDMNNQZEUSDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-methyl-4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
• Synonyms: 3-(4-Methylpiperazine-1-carbonyl)phenylboronic acid, pinacol ester; 1-Methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine; 3-(4-Methyl-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester; 3-(4-甲基哌嗪-1-碳酰基)苯硼酸频哪酯

Database IDs

• CAS Number: 883738-38-3
• MDL Number: MFCD05864308
• PubChem SID: 162087602
• PubChem CID: 2760029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5373911
• LogD (pH = 7.4): 2.7509053
• Log P: 2.8458
• Molar Refractivity: 90.635 cm^3
• Polarizability: 36.8344 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%