O2-(2,4-dinitrophenyl) 1-[4-(2,2,2-trichloroethoxycarbonyl)piperazin-1-yl]diazen-1-ium-1,2-diolate | 1012338-86-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: O2-(2,4-dinitrophenyl) 1-[4-(2,2,2-trichloroethoxycarbonyl)piperazin-1-yl]diazen-1-ium-1,2-diolate
• 英文别名: JS-43-63；(2,4-dinitrophenoxy)imino-oxido-[4-(2,2,2-trichloroethoxycarbonyl)piperazin-1-yl]azanium
• CAS: 1012338-86-1
• 化学式: C₁₃H₁₃Cl₃N₆O₈
• 分子量: 487.641
• InChiKey: JWLBLBOWVSEBFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  30.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  166.72
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  (2,4-dinitrophenoxy)imino-oxido-piperazin-4-ium-1-ylazanium;chloride 、 氯甲酸-2,2,2-三氯乙酯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以78%的产率得到O2-(2,4-dinitrophenyl) 1-[4-(2,2,2-trichloroethoxycarbonyl)piperazin-1-yl]diazen-1-ium-1,2-diolate
  参考文献：
  名称：

  Synthesis and evaluation of piperazine and homopiperazine analogues of JS-K, an anti-cancer lead compound

  摘要：

  Here we report a number of novel JS-K structural analogues with sub-micromolar anti-proliferative activities against human leukemia cell lines HL-60 and U937; JS-K is the anti-cancer lead compound O-2-(2,4-dinitrophenyl) 1-[(4-ethoxycarbonyl)piperazin-1-yl]diazen-1-ium-1,2-diolate. The ability of these compounds to generate intracellular nitric oxide correlated well with their observed anti-proliferative effects: analogues that had potent inhibitory activity against leukemia cells formed elevated levels of intracellular nitric oxide. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.115