1,4,7-trinitroso-1,4,7-triazacyclononane | 426841-66-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,4,7-trinitroso-1,4,7-triazacyclononane
• 英文别名: 1,4,7-Trinitroso-1,4,7-triazonane
• CAS: 426841-66-9
• 化学式: C₆H₁₂N₆O₃
• 分子量: 216.2
• InChiKey: QCAJQOCACWYXKG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  98
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1,4,7-trinitroso-1,4,7-triazacyclononane 在 氘氧化钠 作用下， 以 氘代甲醇 、 重水 为溶剂， 反应 2.0h， 以45%的产率得到2,2,3,3,5,5,6,6,8,8,9,9-Dodecadeuterio-1,4,7-trinitroso-1,4,7-triazonane
  参考文献：
  名称：

  Post-synthetic isotopic labeling of an azamacrocyclic ligand

  摘要：

  A simple post-synthetic method for the preparation of 1,4,7-triazacyclononane-d(12) (90% atom D) is reported. The macrocycle is first converted into 1,4,7-trinitroso-1,4,7-triazacyclononane, whose solid-state and solution properties are herein described. In CD3OD/D2O solution, the trinitroso derivative undergoes fast base-catalyzed H,D exchange on the whole set of methylene hydrogens and can be subsequently denitrosated by reduction with Ni/Al alloy. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)02266-3
• 作为产物：
  描述：

  1,4,7-三氮杂环壬烷 在 盐酸 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 25.0h， 以84%的产率得到1,4,7-trinitroso-1,4,7-triazacyclononane
  参考文献：
  名称：

  Post-synthetic isotopic labeling of an azamacrocyclic ligand

  摘要：

  A simple post-synthetic method for the preparation of 1,4,7-triazacyclononane-d(12) (90% atom D) is reported. The macrocycle is first converted into 1,4,7-trinitroso-1,4,7-triazacyclononane, whose solid-state and solution properties are herein described. In CD3OD/D2O solution, the trinitroso derivative undergoes fast base-catalyzed H,D exchange on the whole set of methylene hydrogens and can be subsequently denitrosated by reduction with Ni/Al alloy. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)02266-3

文献信息

• Post-synthetic isotopic labeling of an azamacrocyclic ligand
  作者：Mirko Pacchioni、Andrea Bega、Antonio C Fabretti、Donella Rovai、Andrea Cornia

  DOI：10.1016/s0040-4039(01)02266-3

  日期：2002.1

  A simple post-synthetic method for the preparation of 1,4,7-triazacyclononane-d(12) (90% atom D) is reported. The macrocycle is first converted into 1,4,7-trinitroso-1,4,7-triazacyclononane, whose solid-state and solution properties are herein described. In CD3OD/D2O solution, the trinitroso derivative undergoes fast base-catalyzed H,D exchange on the whole set of methylene hydrogens and can be subsequently denitrosated by reduction with Ni/Al alloy. (C) 2002 Elsevier Science Ltd. All rights reserved.