tert-butyl 2-{7-[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate

• ChemBase编号: 178235
• 分子式: C20H40N4O4
• 平均质量: 400.556
• 单一同位素质量: 400.30495578
• SMILES: N1(CCNCCN(CCNCC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CN1CCNCCN(CCNCC1)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H40N4O4/c1-19(2,3)27-17(25)15-23-11-7-21-9-13-24(14-10-22-8-12-23)16-18(26)28-20(4,5)6/h21-22H,7-16H2,1-6H3
• InChIKey: OERWIIJOLSXGAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-{7-[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate
• IUPAC传统名: tert-butyl 2-{7-[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate
• 别名: 1,7-二-(N-叔丁氧羰基甲基)-1,4,7,10-四氮杂环十二烷; Cyclen-1,7-diacetic acid di-tert-butyl ester; DO2AtBu; 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane; NSC 696842; 1,4,7,10-Tetraazacyclododecane-1,7-diacetic Acid 1,7-Bis(1,1-dimethylethyl) Ester

登记号

• CAS号: 162148-48-3
• MDL号: MFCD09263303
• PubChem SID: 164234145
• PubChem CID: 393881

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.719464
• LogD (pH = 7.4): -3.6745799
• Log P: 0.66415626
• 摩尔折射率: 110.8056 cm^3
• 极化性: 44.478027 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Diethyl Ether
• 外观: Pale-Yellow Solid

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: P280G-P305+P351+P338

详细说明

Toronto Research Chemicals - T283990

Intermediate in the preparation of chelating agents.

参考文献

• Kim, Y., et al.: J. Med. Chem., 51, 2971 (2008)
• Burchardt, C., et al.: Bioorg. Med. Chem. Lett., 19, 3498 (2008)