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

• ChemBase编号: 77977
• 分子式: C20H32BN3O4
• 平均质量: 389.29678
• 单一同位素质量: 389.24858692
• SMILES: n1ccc(cc1N1CCN(CC1)C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-14-15(8-9-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3
• InChIKey: NQBNJXYYAKBREJ-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)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• 别名: 2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-4-(4,4,5,5-tetramethyl,1,3,2-dioxaborolan-2-yl)pyridine; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]pyridine-4-boronic acid, pinacol ester

登记号

• CAS号: 936250-21-4
• MDL号: MFCD06797996
• PubChem SID: 162042816
• PubChem CID: 17998916

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.106903
• LogD (pH = 7.4): 4.1151934
• Log P: 4.1153
• 摩尔折射率: 104.0488 cm^3
• 极化性: 41.999786 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

理化性质

• 熔点: 138-139.5°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold

产品相关信息

• 纯度: 97%; 98%