Tritert-butyl 11-[6-(2-methyl-4-nitroimidazol-1-yl)hexyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate | 327064-89-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: Tritert-butyl 11-[6-(2-methyl-4-nitroimidazol-1-yl)hexyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
• 英文别名: tritert-butyl 11-[6-(2-methyl-4-nitroimidazol-1-yl)hexyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
• CAS: 327064-89-1
• 化学式: C₃₅H₆₃N₇O₈
• 分子量: 709.927
• InChiKey: FIQZIQWPFVBYDV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  50
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  156
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  Tritert-butyl 11-[6-(2-methyl-4-nitroimidazol-1-yl)hexyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate 在 盐酸 作用下， 以 乙醇 为溶剂， 以71%的产率得到N-[6-(2-methyl-4-nitroimidazolyl)-hexyl]cyclam
  参考文献：
  名称：

  Nitroimidazoles and hypoxia imaging: synthesis of three technetium-99m complexes bearing a nitroimidazole group: biological results

  摘要：

  Several Tc-99m complexes were synthesized, substituted with a nitroimidazole group, in order to visualize hypoxic tissues. The complexes were tested on rats (isolated hearts) and showed no significant uptake under hypoxic conditions. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00593-x
• 作为产物：
  描述：

  6-氯-1-己醇 在 吡啶 、 potassium carbonate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 Tritert-butyl 11-[6-(2-methyl-4-nitroimidazol-1-yl)hexyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
  参考文献：
  名称：

  Nitroimidazoles and hypoxia imaging: synthesis of three technetium-99m complexes bearing a nitroimidazole group: biological results

  摘要：

  Several Tc-99m complexes were synthesized, substituted with a nitroimidazole group, in order to visualize hypoxic tissues. The complexes were tested on rats (isolated hearts) and showed no significant uptake under hypoxic conditions. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00593-x