2,6-bis((4-(pyridin-3-yl)pyrimidin-2-ylthio)methyl)-4-chlorophenol | 944956-85-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2,6-bis((4-(pyridin-3-yl)pyrimidin-2-ylthio)methyl)-4-chlorophenol
• 英文别名: ClPPT3；4-Chloro-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol；4-chloro-2,6-bis[(4-pyridin-3-ylpyrimidin-2-yl)sulfanylmethyl]phenol
• CAS: 944956-85-8
• 化学式: C₂₆H₁₉ClN₆OS₂
• 分子量: 531.061
• InChiKey: GJBSJVVWHHWJMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  148
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  copper(l) chloride 、 2,6-bis((4-(pyridin-3-yl)pyrimidin-2-ylthio)methyl)-4-chlorophenol 在 Et₃N 作用下， 以 甲醇 、 乙腈 为溶剂， 生成 Cu4(4-(pyridin-3-yl)pyrimidine-2-thiolato)4
  参考文献：
  名称：

  Cleavage of C−S Bonds with the Formation of a Tetranuclear Cu(I) Cluster

  摘要：

  The treatment of a ligand, 2,6-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)-4-chlorophenol (ClPPT2), with cuprous chloride under a weak base condition led to the formation of a neutral Cu-4(I)-centered cluster [Cu-4(PPT2)(4)], whose X-ray diffraction analysis indicated that C-S bonds of the ligand were cleaved in the course of the reaction. To explain the C-S bond cleavage, a reasonable mechanism has been proposed. In support of it, four additional ligands, 2,6-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)-4-methylphenol (MePPT2), 2,6-bis((4-(pyridin-3-yl)pyrimidin-2-ylthio)methyl)-4-methylphenol (MePPT3), 2,6-bis((4-(pyridin-3-yl)pyrimidin-2-ylthio)methyl)-4-chlorophenol (ClPPT3), and 5-((4-(pyridin-3-yl)pyrimidin-2-ylthio)methyl)-2-hydroxybenzaldehyde (HBPPT2) were further tested to undertake the analogous reaction, and the cleaved products in these experiments were detected by electrospray ionization mass spectrometry techniques to clarify the process.

  DOI：

  10.1021/ic062059y