1,11-di-tert-butyl 4-[(2,2-dimethylpropanoyl)oxy]-1,4,8,11-tetraazacyclotetradecane-1,11-dicarboxylate

• ChemBase编号: 296304
• 分子式: C25H48N4O6
• 平均质量: 500.67182
• 单一同位素质量: 500.35738528
• SMILES: CC(C)(C)C(=O)ON1CCCNCCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCN(CCNCCCN(CC1)OC(=O)C(C)(C)C)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C25H48N4O6/c1-23(2,3)20(30)35-29-16-10-12-26-13-17-27(21(31)33-24(4,5)6)14-11-15-28(18-19-29)22(32)34-25(7,8)9/h26H,10-19H2,1-9H3
• InChIKey: LOURULBYLLGQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,11-di-tert-butyl 4-[(2,2-dimethylpropanoyl)oxy]-1,4,8,11-tetraazacyclotetradecane-1,11-dicarboxylate
• IUPAC传统名: 1,11-di-tert-butyl 4-[(2,2-dimethylpropanoyl)oxy]-1,4,8,11-tetraazacyclotetradecane-1,11-dicarboxylate
• 别名: 1,4,8-三-Boc-1,4,8,11-四氮杂环十四烷; N,N',N''-Tri-Boc-cyclam; 1,4,8-Tris(tert-butoxycarbonyl)-1,4,8,11-tetraazacyclotetradecane; 1,4,8-Tri-Boc-1,4,8,11-tetraazacyclotetradecane

登记号

• CAS号: 170161-27-0
• MDL号: MFCD09263315
• PubChem SID: 180681835
• PubChem CID: 42552960

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14311069
• LogD (pH = 7.4): 1.4499388
• Log P: 2.7892735
• 摩尔折射率: 135.2371 cm^3
• 极化性: 53.70314 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: false

分子性质

理化性质

• 熔点: 48-54°C

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