1-propionyl-3,6-bis(4-trifluoromethyl-phenyl)-1,4-dihydro-1,2,4,5-tetrazine | 861387-36-2

• 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: 1-propionyl-3,6-bis(4-trifluoromethyl-phenyl)-1,4-dihydro-1,2,4,5-tetrazine
• 英文别名: 1-{3,6-Bis[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-1(2H)-yl}propan-1-one；1-[3,6-bis[4-(trifluoromethyl)phenyl]-1H-1,2,4,5-tetrazin-2-yl]propan-1-one
• CAS: 861387-36-2
• 化学式: C₁₉H₁₄F₆N₄O
• 分子量: 428.337
• InChiKey: JISLBCHLDBEVNY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  30
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  57.1
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  丙酸酐 、 3,6-双(4-(三氟甲基)苯基)-1,4-二氢-1,2,4,5-四嗪 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 以39%的产率得到1-propionyl-3,6-bis(4-trifluoromethyl-phenyl)-1,4-dihydro-1,2,4,5-tetrazine
  参考文献：
  名称：

  Synthesis and Crystal Structure of 1-Propionyl-3,6-bis (4-trifluoromethyl-phenyl)-1,4-dihydro-1,2,4,5-tetrazine

  摘要：

  1-丙酰基-3,6-双(4-三氟甲基苯基)-1,4-二氢-1,2,4,5-四嗪已制备完成，其结构已通过X射线衍射测定。结晶发生在单斜晶系空间群P21/c中，a=9.570(2)Å，b=12.273(2)Å，c=16.641(3)Å；β=103.75(1)°；Z=4。该结构通过直接方法求解，并精炼至R值为0.0318。标题化合物的中心六元环具有船形构象，且不具有同芳香性。

  DOI：

  10.1007/s10870-011-0037-3

文献信息

• Synthesis, X-ray crystallographic analysis, and antitumor activity of 1-acyl-3,6-disubstituted phenyl-1,4-dihydro-1,2,4,5-tetrazines
  作者：Guo-Wu Rao、Wei-Xiao Hu

  DOI：10.1016/j.bmcl.2005.03.122

  日期：2005.6

  Eleven compounds of 1-acyl-3,6-disubstituted phenyl-1,4-dihydro-1,2,4,5-tetrazines were prepared from 3,6-disubstituted phenyl-1,2-dihydro-1,2,4,5-tetrazines and anhydrides or acyl chlorines, and their structures were confirmed by single-crystal X-ray diffraction and the semi-empirical calculation of PM3 method. This reaction yields the 1,4-dihydro derivatives rather than the 1,2-dihydro derivatives. The central six-membered ring of these compounds has an obvious boat conformation and therefore is not homoaromatic. Their antitumor activities were evaluated in vitro by the SRB method for A-549 cell and the MTT method for P-388 cells. The results show that there is one compound which is highly effective against A-549 cells and two compounds which are highly effective against P-388 cells. Thus, this compound possesses potential antitumor activities and is worth researching further. (c) 2005 Elsevier Ltd. All rights reserved.
• Synthesis and Crystal Structure of 1-Propionyl-3,6-bis (4-trifluoromethyl-phenyl)-1,4-dihydro-1,2,4,5-tetrazine
  作者：Guo-Wu Rao、Wei-Xiao Hu

  DOI：10.1007/s10870-011-0037-3

  日期：2011.7

  1-Propionyl-3,6-bis(4-trifluoromethyl-phenyl)-1,4-dihydro-1,2,4,5-tetrazine was prepared and its structure was determined by X-ray diffraction. Crystallization occurs in the monoclinic space group P21/c with a = 9.570 (2) Å, b = 12.273 (2) Å, c = 16.641 (3) Å; β = 103.75 (1)°; and Z = 4. The structure was solved by direct methods and refined to an R value of 0.0318. The central six-membered ring of the title compound has a boat conformation and is not homoaromatic.

  1-丙酰基-3,6-双(4-三氟甲基苯基)-1,4-二氢-1,2,4,5-四嗪已制备完成，其结构已通过X射线衍射测定。结晶发生在单斜晶系空间群P21/c中，a=9.570(2)Å，b=12.273(2)Å，c=16.641(3)Å；β=103.75(1)°；Z=4。该结构通过直接方法求解，并精炼至R值为0.0318。标题化合物的中心六元环具有船形构象，且不具有同芳香性。