Benzyl 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate | 1456887-26-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Benzyl 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• CAS: 1456887-26-5
• 化学式: C₄₆H₄₉F₁₇N₄O₇
• 分子量: 1092.89
• InChiKey: HVOQKDOVRSVLGW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.9
• 重原子数：
  74
• 可旋转键数：
  25
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  112
• 氢给体数：
  1
• 氢受体数：
  28

反应信息

• 作为产物：
  描述：

  3-(全氟正辛基)-1,2-环氧丙烷 在 三氟化硼乙醚 、 potassium carbonate 作用下， 以 乙腈 为溶剂， 生成 Benzyl 2-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)-7,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
  参考文献：
  名称：

  Synthesis of perfluorinated analogs of DOTA and NOTA: bifunctional chelating groups with potential applications in hybrid molecular imaging

  摘要：

  The synthesis of novel NOTA (1,4,7-triazacyclononane-1,4,7-triacetic acid) and DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) chelating groups bearing perfluorinated appendages is described. DOTA and NOTA groups are used in the production of radiopharmaceutical agents for PET and SPECT imaging (by chelation of radioactive metal ions), as well as MRI contrast agents (by chelation of lanthanide Ln(3+) ions). The novel perfluorinated variants disclosed herein will enhance the synthesis and purification of such agents, as they are compatible with fluorous purification strategies. Moreover, the perfluorous tag is anticipated to be detectable by F-19-MRI, suggesting future applications in hybrid molecular imaging such as PET-MRI. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2013.08.035