tert-butyl N-[(tert-butoxy)carbonyl]-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate

• ChemBase编号: 290750
• 分子式: C20H32BN3O6
• 平均质量: 421.29558
• 单一同位素质量: 421.23841616
• SMILES: O=C(N(c1ncc(B2OC(C)(C)C(O2)(C)C)cn1)C(=O)OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: O=C(N(c1ncc(cn1)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H32BN3O6/c1-17(2,3)27-15(25)24(16(26)28-18(4,5)6)14-22-11-13(12-23-14)21-29-19(7,8)20(9,10)30-21/h11-12H,1-10H3
• InChIKey: SJJXYKAZGIJVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(tert-butoxy)carbonyl]-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate
• IUPAC传统名: tert-butyl N-(tert-butoxycarbonyl)-N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate
• 别名: 2-(N,N-BisBoc-amino)pyrimidine-5-boronic acid, pinacol ester

登记号

• CAS号: 1190423-36-9
• PubChem SID: 180676281
• PubChem CID: 11977092

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2127
• LogD (pH = 7.4): 4.2127
• Log P: 4.2127
• 摩尔折射率: 105.8299 cm^3
• 极化性: 43.348972 Å^3
• 极化表面积: 100.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%