1,4-di-tert-butyl 7-[(2,2-dimethylpropanoyl)oxy]-1,4,7,10-tetraazacyclododecane-1,4-dicarboxylate

• ChemBase编号: 296193
• 分子式: C23H44N4O6
• 平均质量: 472.61866
• 单一同位素质量: 472.32608515
• SMILES: CC(C)(C)C(=O)ON1CCNCCN(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CCNCCN(CC1)C(=O)OC(C)(C)C)OC(=O)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C23H44N4O6/c1-21(2,3)18(28)33-27-13-11-24-10-12-25(19(29)31-22(4,5)6)14-15-26(16-17-27)20(30)32-23(7,8)9/h24H,10-17H2,1-9H3
• InChIKey: HPGPRCORCGDUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-di-tert-butyl 7-[(2,2-dimethylpropanoyl)oxy]-1,4,7,10-tetraazacyclododecane-1,4-dicarboxylate
• IUPAC传统名: 1,4-di-tert-butyl 7-[(2,2-dimethylpropanoyl)oxy]-1,4,7,10-tetraazacyclododecane-1,4-dicarboxylate
• 别名: 1,4,7-三-Boc--1,4,7,10-四氮杂环十二烷; N,N',N''-Tri-Boc-cyclen; 1,4,7-Tris(tert-butoxycarbonyl)-1,4,7,10-tetraazacyclododecane; 1,4,7-Tri-Boc-1,4,7,10-tetraazacyclododecane

登记号

• CAS号: 175854-39-4
• MDL号: MFCD09953471
• PubChem SID: 180681724
• PubChem CID: 42552930

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22492096
• LogD (pH = 7.4): 1.9584054
• Log P: 2.6693542
• 摩尔折射率: 125.5063 cm^3
• 极化性: 50.033318 Å^3
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Hygroscopic
• 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