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

• ChemBase编号: 77980
• 分子式: C17H27BN2O2
• 平均质量: 302.21948
• 单一同位素质量: 302.21655851
• SMILES: B1(c2ccc(cc2)N2CCN(CC2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H27BN2O2/c1-16(2)17(3,4)22-18(21-16)14-6-8-15(9-7-14)20-12-10-19(5)11-13-20/h6-9H,10-13H2,1-5H3
• InChIKey: RDFJBDMCBVSCFI-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]piperazine
• IUPAC传统名: 1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• 别名: 4-(4-甲基-1-哌嗪基)苯硼酸频哪醇酯; 4-(4-Methylpiperazin-1-yl)phenylboronic acid, pinacol ester; 4-(4-METHYLPIPERAZIN-1-YL)PHENYLBORONIC ACID PINACOL ESTER; 4-(4-Methyl-1-piperazinyl)benzeneboronic acid pinacol ester; 1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine; 2-[4-(4-Methylpiperazin-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(4-Methylpiperazin-1-yl)benzeneboronic acid, pinacol ester

登记号

• CAS号: 747413-21-4
• MDL号: MFCD06795650
• PubChem SID: 162042819
• PubChem CID: 17998905

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7006978
• LogD (pH = 7.4): 3.4382617
• Log P: 3.9661
• 摩尔折射率: 86.1918 cm^3
• 极化性: 35.153923 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 112-114°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon
• TSCA收录: 否

产品相关信息

• 纯度: 96%; 97%; 98%