17β-hydroxy-estra-1,3,5(10)-trien-3-yl cyanate | 23462-98-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 17β-hydroxy-estra-1,3,5(10)-trien-3-yl cyanate
• CAS: 23462-98-8
• 化学式: C₁₉H₂₃NO₂
• 分子量: 297.397
• InChiKey: LQXMGOHBLPPZJF-GFEQUFNTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.76
• 重原子数：
  22.0
• 可旋转键数：
  1.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  53.25
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  17β-hydroxy-estra-1,3,5(10)-trien-3-yl cyanate 、 二(2-氯乙基)氯化铵 以 丙酮 为溶剂， 以63%的产率得到
  参考文献：
  名称：

  Synthesis and In Vitro Evaluation of [carbonyl-11C]Estramustine and [carbonyl-11C]Estramustine Phosphate

  摘要：

  [carbonyl-C-11]Estramustine and [carbonyl-C-11]estramustine phosphate rr ere synthesized from [C-11]phosgene using a one pot procedure. [carbonyl-C-11]Estramustine was obtained bl 31-43% decay corrected yield based on radioactivity trapped in the reaction vessel. The product was obtained 25 min after the end of radionuclide production with a specific radioactivity of 0.38-1.11 Ci/mu mol. A method rr as developed yielding [carbonyl-C-11]estramustine phosphate in 29-45% decay corrected yield based on trapped radioactivity without purification of the [carbonyl-C-11]estramustine intermediate. The product Ir as obtained within 40 min of the end of radionuclide production with a specific radioactivity of 0.59-0.86 Ci/mu mol. Results from in vitro experiments suggest that because of their high nonspecific binding, the compounds are unsuitable for positron emission tomography as imaging agents for the estramustine binding protein in cancer. (C) 1998 by Elsevier Science Inc.

  DOI：

  10.1016/s0039-128x(98)00013-0
• 作为产物：
  描述：

  溴化氰 、 雌二醇 在 三乙胺 作用下， 以 丙酮 为溶剂， 反应 0.5h， 以95%的产率得到17β-hydroxy-estra-1,3,5(10)-trien-3-yl cyanate
  参考文献：
  名称：

  Synthesis and In Vitro Evaluation of [carbonyl-11C]Estramustine and [carbonyl-11C]Estramustine Phosphate

  摘要：

  [carbonyl-C-11]Estramustine and [carbonyl-C-11]estramustine phosphate rr ere synthesized from [C-11]phosgene using a one pot procedure. [carbonyl-C-11]Estramustine was obtained bl 31-43% decay corrected yield based on radioactivity trapped in the reaction vessel. The product was obtained 25 min after the end of radionuclide production with a specific radioactivity of 0.38-1.11 Ci/mu mol. A method rr as developed yielding [carbonyl-C-11]estramustine phosphate in 29-45% decay corrected yield based on trapped radioactivity without purification of the [carbonyl-C-11]estramustine intermediate. The product Ir as obtained within 40 min of the end of radionuclide production with a specific radioactivity of 0.59-0.86 Ci/mu mol. Results from in vitro experiments suggest that because of their high nonspecific binding, the compounds are unsuitable for positron emission tomography as imaging agents for the estramustine binding protein in cancer. (C) 1998 by Elsevier Science Inc.

  DOI：

  10.1016/s0039-128x(98)00013-0