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

• ChemBase编号: 143464
• 分子式: C22H35BN2O4
• 平均质量: 402.3353
• 单一同位素质量: 402.26898801
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CN1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C22H35BN2O4/c1-20(2,3)27-19(26)25-14-12-24(13-15-25)16-17-8-10-18(11-9-17)23-28-21(4,5)22(6,7)29-23/h8-11H,12-16H2,1-7H3
• InChIKey: AAEYFMAHSYKHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine-1-carboxylate
• 别名: 4-(4-(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)苄基)哌嗪-1-羧酸叔丁酯; 4-(4-Boc-哌嗪甲基)苯基硼酸频哪醇酯; tert-Butyl 4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)piperazine-1-carboxylate; 4-(4-Boc-piperazinemethyl)phenylboronic acid pinacol ester

登记号

• MDL号: MFCD16294502
• PubChem SID: 162237683
• PubChem CID: 53216820

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3297246
• LogD (pH = 7.4): 4.30195
• Log P: 4.3511
• 摩尔折射率: 110.0063 cm^3
• 极化性: 45.10902 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 125-130 °C

安全信息

• 德国WGK号: 2

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C22H35BN2O4

详细说明

Sigma Aldrich - 721441

包装
1 g in glass bottle