tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydropyridazin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 796152
• 分子式: C20H34BN3O4
• 平均质量: 391.31266
• 单一同位素质量: 391.26423698
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)n1[nH]ccc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1[nH]ccc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H34BN3O4/c1-18(2,3)26-17(25)23-12-9-16(10-13-23)24-14-15(8-11-22-24)21-27-19(4,5)20(6,7)28-21/h8,11,14,16,22H,9-10,12-13H2,1-7H3
• InChIKey: CWOXUSRHWCCTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydropyridazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridazin-1-yl]piperidine-1-carboxylate
• 别名: tert-Butyl 4-(5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridazin-1(2H)-yl)piperidine-1-carboxylate

登记号

• CAS号: 24435-45-8

理论计算性质

• LogD (pH = 5.5): 2.106859
• LogD (pH = 7.4): 2.1280234
• Log P: 2.1283
• 摩尔折射率: 115.9502 cm^3
• 质子受体: 5
• 质子供体: 1
• 极化性: 42.44806 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%