[1,4]二恶英并[2,3-g][1,3]苯并噻唑-2-甲腈 | 225242-20-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二恶英
• 中文名称: [1,4]二恶英并[2,3-g][1,3]苯并噻唑-2-甲腈
• 中文别名: 3-(丁-3-炔-1-基)-5-甲氧基-1-苯基-1H-吡唑-4-甲醛
• 英文名称: <1,4>dioxino<2,3-g>benzotiazole-2-carbonitrile
• 英文别名: [1,4]Dioxino[2,3-g][1,3]benzothiazole-2-carbonitrile
• CAS: 225242-20-6
• 化学式: C₁₀H₄N₂O₂S
• 分子量: 216.22
• InChiKey: YEODKKORQFIPGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  83.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  6-氨基-1,4-苯并二氧杂环 在 吡啶 、 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 pyridinium hydrobromide perbromide 、 sodium iodide 作用下， 以 吡啶 、 四氯化碳 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 12.09h， 生成 [1,4]二恶英并[2,3-g][1,3]苯并噻唑-2-甲腈
  参考文献：
  名称：

  Synthesis of novel dioxinobenzothiazole derivatives

  摘要：

  The synthesis of new dioxinobenzothiazoles is described. Introduction of the thiazole moiety of these new polyheterocyclic systems was realised by the use of imino-1,2,3-dithiazoles. Several steps in these multistep synthesis were transposed to a focused microwave oven. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00175-1

文献信息

• Synthesis of novel dioxinobenzothiazole derivatives
  作者：Jérôme Guillard、Thierry Besson

  DOI：10.1016/s0040-4020(99)00175-1

  日期：1999.4

  The synthesis of new dioxinobenzothiazoles is described. Introduction of the thiazole moiety of these new polyheterocyclic systems was realised by the use of imino-1,2,3-dithiazoles. Several steps in these multistep synthesis were transposed to a focused microwave oven. (C) 1999 Elsevier Science Ltd. All rights reserved.
• Synthesis and in vitro antitumour evaluation of benzothiazole-2-carbonitrile derivatives
  作者：Valérie Bénéteau、Thierry Besson、Jérôme Guillard、Stéphane Léonce、Bruno Pfeiffer

  DOI：10.1016/s0223-5234(99)00130-0

  日期：1999.12

  Novel benzothiazole derivatives have been synthesised via the corresponding imino-1,2,3-dithiazoles. The cytotoxicity of some of these polyheterocyclic compounds was studied. Our results show that 2-cyano derivatives exhibit a medium in vitro antitumour activity. (C) 1999 Editions scientifiques et medicales Elsevier SAS.