| 1450626-22-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• CAS: 1450626-22-8
• 化学式: C₁₅H₁₄F₃NO₆
• 分子量: 361.274
• InChiKey: JQGPFKIOKTWDOS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.82
• 重原子数：
  25.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  95.74
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  、 对甲苯磺酰肼 在 sodium carbonate 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以82%的产率得到乙基3-[3-(三氟甲基)苯基]-1H-吡唑-5-羧酸酯
  参考文献：
  名称：

  Cascade regioselective synthesis of pyrazoles from nitroallylic acetates and N-tosyl hydrazine

  摘要：

  A simple, practical, and regioselective synthetic protocol for the formation of pyrazoles was developed. Unlike all other previously reported reactions of nitroallylic acetates, this process was initiated by a S(N)2 reaction at the electrophilic gamma site. A plausible mechanism for the cascade S(N)2-Michael synthesis is proposed. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.12.046

文献信息

• Functionalized heterocyclic scaffolds derived from Morita–Baylis–Hillman Acetates
  作者：Huajian Zhu、Nana Shao、Tong Chen、Hongbin Zou

  DOI：10.1039/c3cc43285h

  日期：——

  Five series of heterocycles with extraordinary structural diversity have been regiospecifically synthesized from the same Morita–Baylis–Hillman Acetates (MBHAs). All four potential electrophilic sites (α, β, γ, δ) of MBHAs are proved to be reactive.

  五系列具有非凡结构多样性的杂环化合物已从相同的莫里塔-贝利斯-希尔曼醋酸酯（MBHAs）区域特异性合成。MBHAs的四个潜在电亲核位点（α、β、γ、δ）均已被证明具有反应性。
• Functionalised dihydroazo pyrimidine derivatives from Morita–Baylis–Hillman acetates: synthesis and studies against acetylcholinesterase as its inhibitors
  作者：Eeda Koti Reddy、Remya C.、Ayyiliath M. Sajith、Dileep K. V.、Sadasivan C.、Shaik Anwar

  DOI：10.1039/c6ra12507g

  日期：——

  in moderate to good yields through one-pot reaction between nitrostyrene derived MBH acetates and aminoazole derivatives with γ-α cyclisation. The reaction involves a cascade SN2 reaction followed by intramolecular Michael addition–cyclisation with the generation of two new carbon–nitrogen bonds. The structure was further confirmed by single X-ray crystal analysis. Docking and in vitro studies of dihydrobenzimidazo

  通过硝基苯乙烯衍生的MBH乙酸酯和氨基唑衍生物与γ-α的一锅反应，在室温下以中等至良好的产率合成了各种各样的二氢[1,5]偶氮[1,2 - a ]嘧啶2-酯环化。该反应涉及级联的S N 2反应，随后是分子内迈克尔加成环化反应，并生成两个新的碳氮键。通过单X射线晶体分析进一步证实了该结构。二氢苯并咪唑并嘧啶衍生物对乙酰胆碱酯酶（AChE）的对接和体外研究已经完成，化合物3d和3e表现出有效的抑制活性，并具有IC 50 分别为46.8 nM和42.5 nM。