tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 290579
• 分子式: C20H32BN3O4
• 平均质量: 389.29678
• 单一同位素质量: 389.24858692
• SMILES: O=C(N1CCN(c2ncccc2B2OC(C)(C)C(C)(C)O2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-13-11-23(12-14-24)16-15(9-8-10-22-16)21-27-19(4,5)20(6,7)28-21/h8-10H,11-14H2,1-7H3
• InChIKey: XJWOYOCFGJJSHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• 别名: 2-(4-Boc-1-哌嗪)吡啶-3-硼酸频哪醇酯; tert-Butyl 4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate; tert-Butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]piperazine-1-carboxylate; 2-(4-Boc-1-piperazinyl)pyridine-3-boronic acid pinacol ester

登记号

• CAS号: 1073354-42-3
• MDL号: MFCD07781131
• PubChem SID: 180676110
• PubChem CID: 44721339

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8854995
• LogD (pH = 7.4): 4.1114626
• Log P: 4.1153
• 摩尔折射率: 104.0488 cm^3
• 极化性: 41.9997 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

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+%