1-methyl-4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine

• ChemBase编号: 288858
• 分子式: C18H29BN2O2
• 平均质量: 316.24606
• 单一同位素质量: 316.23220858
• SMILES: CN1CCN(Cc2ccc(cc2)B2OC(C)(C)C(C)(C)O2)CC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21/h6-9H,10-14H2,1-5H3
• InChIKey: CYEYLYGHCOHIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
• 别名: 4-(4-甲基-1-哌嗪甲基)苯硼酸频哪酯; 1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperazine; 1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperazine; 4-(4-Methyl-1-piperazinylmethyl)benzeneboronic acid pinacol ester

登记号

• CAS号: 938043-30-2
• MDL号: MFCD09266182
• PubChem SID: 180674389
• PubChem CID: 46739039

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85501355
• LogD (pH = 7.4): 2.6648264
• Log P: 3.5886
• 摩尔折射率: 90.3059 cm^3
• 极化性: 37.391247 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 61-65°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 95+%