5-acrylamido-5-(6'-aza-9'-(2-nitro-1H-imidazolyl)-2'-oxa5'-oxononyl)-2,2-dimethyl-1,3-dioxane | 444903-04-2

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 5-acrylamido-5-(6'-aza-9'-(2-nitro-1H-imidazolyl)-2'-oxa5'-oxononyl)-2,2-dimethyl-1,3-dioxane
• 英文别名: 3-[[2,2-dimethyl-5-(prop-2-enoylamino)-1,3-dioxan-5-yl]methoxy]-N-[3-(2-nitroimidazol-1-yl)propyl]propanamide
• CAS: 444903-04-2
• 化学式: C₁₉H₂₉N₅O₇
• 分子量: 439.469
• InChiKey: PIJDPDMTSOXZBC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  31
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  150
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-acrylamido-2-(2'-oxa-5'-tosyloxypentyl)propan-1,3-diol 、 5-acrylamido-5-(6'-aza-9'-(2-nitro-1H-imidazolyl)-2'-oxa5'-oxononyl)-2,2-dimethyl-1,3-dioxane 、 十二硫醇 在 二叔丁基过氧化物 、 sodium iodide 作用下， 以 乙腈 、 丙酮 为溶剂， 反应 21.0h， 生成
  参考文献：
  名称：

  Synthesis of precursors of iodine-labeled multifunctional ligands containing 2-nitroimidazole for the detection of hypoxic tissues and/or tumors

  摘要：

  Biocompatible multifunctional ligands with telomeric structure containing 2-nitroimidazole as affinity marker and tosylate as precursor of I-123 radioactive tracer were prepared. Telomerization of appropriate monomers derived from tris(hydroxymethyl)-acrylamido-methane was performed in the presence of dodecanethiol, and either AIBN or tert-butylperoxide. These conjugates are designed to target hypoxic tissues and tumors. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)01022-5
• 作为产物：
  描述：

  N-(3-(2'-nitro-1H-imidazolyl)propyl)phthalimide 在 N-乙基吗啉 、 4-二甲氨基吡啶 、 一水合肼 、 N,N'-二环己基碳二亚胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 15.0h， 生成 5-acrylamido-5-(6'-aza-9'-(2-nitro-1H-imidazolyl)-2'-oxa5'-oxononyl)-2,2-dimethyl-1,3-dioxane
  参考文献：
  名称：

  Synthesis of precursors of iodine-labeled multifunctional ligands containing 2-nitroimidazole for the detection of hypoxic tissues and/or tumors

  摘要：

  Biocompatible multifunctional ligands with telomeric structure containing 2-nitroimidazole as affinity marker and tosylate as precursor of I-123 radioactive tracer were prepared. Telomerization of appropriate monomers derived from tris(hydroxymethyl)-acrylamido-methane was performed in the presence of dodecanethiol, and either AIBN or tert-butylperoxide. These conjugates are designed to target hypoxic tissues and tumors. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)01022-5