| 1325218-22-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• CAS: 1325218-22-1
• 化学式: C₂₄H₁₈NS*Cl
• 分子量: 387.933
• InChiKey: DJZNNBULAVMACI-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.31
• 重原子数：
  27.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  3.88
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  1-苯基-1-丙炔 、 N-(benzo[β]thiophen-3-ylmethylene)aniline 在 palladium diacetate 、 溶剂黄146 、 lithium chloride 作用下， 以 甲醇 、 甲苯 为溶剂， 反应 12.5h， 生成 、
  参考文献：
  名称：

  Novel Cyclopalladated Imino-thiophenes: Synthesis and Reactivity Toward Alkynes and Carbon Monoxide

  摘要：

  ortho-palladated complexes based on thiophene and benzothiophene ligands 1a and 1b have been synthesized by direct C-H activation under mild conditions. These species were fully characterized, including single-crystal X-ray diffraction analysis. The reactions of these novel complexes with internal alkynes afforded a variety of thieno[3,2-c]pyridinium salts substituted at the 6- and 7-positions. The thiophene-based complex 2a also reacts with carbon monoxide, in the presence of different alcohols, forming the corresponding esters by tandem alkoxycarbonylations. This latter reaction can be exploited for the unexpected, but straightforward, formation of the monomeric bis-cyclometallated complexes 6a and 6b from 2a or 2b, whose syntheses do not require the employment of transmetallating agents. The structures of these monomeric palladacycles were also fully elucidated by means of X-ray diffraction studies.

  DOI：

  10.1021/ic201158v