2,6-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)-4-methylphenol | 944956-83-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2,6-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)-4-methylphenol
• 英文别名: MePPT2；Hbpmp；2,6-Bis((4-pyridin-2-yl)pyrimidin-2-ylthio)methyl-4-methylphenol；4-methyl-2,6-bis[(4-pyridin-2-ylpyrimidin-2-yl)sulfanylmethyl]phenol
• CAS: 944956-83-6
• 化学式: C₂₇H₂₂N₆OS₂
• 分子量: 510.643
• InChiKey: BAPAPCZJHPDENI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  36
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 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：

  2,6-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)-4-methylphenol 、 copper(l) chloride 在 Et₃N 作用下， 以 乙醇 、 乙腈 为溶剂， 生成 Cu4(4-(pyridin-2-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

文献信息

• Synthesis, structure and magnetic property of μ-phenoxo-μ-acetato-bis(η2-acetato)dicobalt(II, II) complexes
  作者：Chunhui Huang、Gang Xu、Haibin Zhu、You Song、Shaohua Gou

  DOI：10.1016/j.ica.2007.06.008

  日期：2008.1

  Abstract Dinuclear cobalt(II) complexes Co2(bpmp)(OAc)3 (1) and Co2(bpcp)(OAc)3 (2) have been synthesized by using acyclic ligands 2,6-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)-4-methylphenol [H(bpmp)] and 2,6-bis((4-(pyridin-2-yl)pyrimidin-2-ylthio)methyl)-4-chlorophenol [H(bpcp)] with versatile coordination sites. X-ray analysis uncovered that complex 1 · 3H2O contains a μ-phenoxo-μ-acetato-bis(η2-acetato)

  摘要使用无环配体2,6-bis（（4-（pyridin-2））合成了Co2（bpmp）（OAc）3（1）和Co2（bpcp）（OAc）3（2）的双核钴（II）配合物。 -基）嘧啶-2-基硫基）甲基）-4-甲基苯酚[H（bpmp）]和2,6-双（（4-（吡啶基-2-基）嘧啶-2-基硫基）甲基）-4-氯苯酚[H（bpcp）]具有多功能的协作位点。X射线分析发现，复合物1·3H2O包含一个μ-苯氧-μ-乙酰基-双（η2-乙酰基）二香精（II，II）核。在1.8-300 K的温度范围内对1的磁化率进行了测量，最佳的理论拟合参数为g = 2.12（6），J = -3.63（9）cm-1和D = -12（4）cm-1 。
• Cleavage of C−S Bonds with the Formation of a Tetranuclear Cu(I) Cluster
  作者：Chunhui Huang、Shaohua Gou、Haibin Zhu、Wei Huang

  DOI：10.1021/ic062059y

  日期：2007.7.1

  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.