3-nitrobenzyl selenocyanate | 125656-61-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-nitrobenzyl selenocyanate
• 英文别名: 3-nitrobenzylselenocyanate；(3-nitrophenyl)methyl selenocyanate
• CAS: 125656-61-3
• 化学式: C₈H₆N₂O₂Se
• 分子量: 241.108
• InChiKey: JWMUBLHIBAFZDS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.28
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  69.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-nitrobenzyl selenocyanate 在 sodium tetrahydroborate 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以25%的产率得到1,2-bis(3-nitrobenzyl)diselane
  参考文献：
  名称：

  Selenocyanates and diselenides: A new class of potent antileishmanial agents

  摘要：

  Thirty five selenocyanate and diselenide compounds were subjected to in vitro screening against Leishmania infantum promastigotes and the most active ones were also tested in an axenic amastigote model. In order to establish the selectivity indexes (SI) the cytotoxic effect of each compound was also assayed against Jurkat and THP-1 cell lines.Thirteen derivatives exhibit better IC50 values than miltefosine and edelfosine. Bis(4-aminophenyl) diselenide exhibits the best activity when assayed in infected macrophages and one of the lowest cytotoxic activities against the human cell lines tested, with SI values of 32 and 24 against Jurkat and THP-1 cells, respectively. This compound thus represents a new lead for further studies aimed at establishing its mechanism of action. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.04.054
• 作为产物：
  描述：

  potassium selenocyanate 、 间硝基氯化苄 以 丙酮 为溶剂， 生成 3-nitrobenzyl selenocyanate
  参考文献：
  名称：

  Grung, Knut Eric; Roemming, Christian; Songstad, Jon, Acta Chemica Scandinavica, 1989, vol. 43, # 6, p. 518 - 526

  摘要：

  DOI：