ethyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate

• ChemBase编号: 810314
• 分子式: C18H28BN3O4
• 平均质量: 361.24362
• 单一同位素质量: 361.21728679
• SMILES: CC1(C)OB(OC1(C)C)c1cnc(cc1)N1CCN(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C18H28BN3O4/c1-6-24-16(23)22-11-9-21(10-12-22)15-8-7-14(13-20-15)19-25-17(2,3)18(4,5)26-19/h7-8,13H,6,9-12H2,1-5H3
• InChIKey: XKCNZNSTOYPVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• 别名: 6-(4-(ETHOXYCARBONYL)PIPERAZIN-1-YL)PYRIDINE-3-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 1073354-26-3

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.441703
• LogD (pH = 7.4): 3.6211348
• Log P: 3.624
• 摩尔折射率: 94.9918 cm^3
• 极化性: 38.32347 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

产品相关信息

• 纯度: 98%