1-(2-pyridyl-2'-ethyl)-5,9-bis(toluene-p-sulfonyl)-1,5,9-triazacyclododecane | 172101-50-7

• 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-(2-pyridyl-2'-ethyl)-5,9-bis(toluene-p-sulfonyl)-1,5,9-triazacyclododecane
• CAS: 172101-50-7
• 化学式: C₃₀H₄₀N₄O₄S₂
• 分子量: 584.804
• InChiKey: URQKGFJDYYEEBQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.11
• 重原子数：
  40.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  90.89
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-(2-pyridyl-2'-ethyl)-5,9-bis(toluene-p-sulfonyl)-1,5,9-triazacyclododecane 在 硫酸 作用下， 反应 48.0h， 以49%的产率得到1-(2-pyridyl-2'-ethyl)-1,5,9-triazacyclododecane
  参考文献：
  名称：

  Synthesis and co-ordination chemistry of the pyridyl pendant-arm azamacrocycles 1-(2-pyridylmethyl)-1,5,9-triazacyclododecane L¹and 1-(2-pyridyl-2′-ethyl)-1,5,9-triazacyclododecane L², with nickel (II), copper(II) and zinc(II). Crystal structures of [Ni(L¹)(O₂NO)]NO₃and [ZnL²][Zn(NO₃)_3.67Cl_0.33]

  摘要：

  The azamacrocyclic ligands 1-(2-pyridylmethyl)-1,5,9-triazacyclodod L(1) and 1-(2-pyridyl-2'-ethyl)-1,5,9-triazacyclododecane L(2) have been prepared, and their complexes with hydrated nickel(II). copper(ir) and zinc(II) nitrates have been isolated. The nickel(II) complexes are high spin and six-co ordinate, whilst C-13 NMR spectroscopy shows that [ZnL(1)(OH2)](2+) exists as a symmetric trigonal-bipyramidal isomer in solution, and [ZnL(2)](2+) exists as a 2:1 mixture of tetrahedral and asymmetric trigonal-bipyramidal isomers. X-Ray crystallography has been used to determine the solid-state structures of the octahedral [NiL(1)(O2NO)](+), and the tetrahedral isomer of [ZnL(2)](2+).

  DOI：

  10.1039/dt9950003659
• 作为产物：
  描述：

  2-(2-氨乙基)吡啶 在 Raney-Ni (50percent suspension in water) sodium hydroxide 、 sodium tetrahydroborate 、 sodium ethanolate 、 溶剂黄146 作用下， 以 甲醇 、 乙醚 、 水 为溶剂， 反应 27.0h， 生成 1-(2-pyridyl-2'-ethyl)-5,9-bis(toluene-p-sulfonyl)-1,5,9-triazacyclododecane
  参考文献：
  名称：

  Synthesis and co-ordination chemistry of the pyridyl pendant-arm azamacrocycles 1-(2-pyridylmethyl)-1,5,9-triazacyclododecane L¹and 1-(2-pyridyl-2′-ethyl)-1,5,9-triazacyclododecane L², with nickel (II), copper(II) and zinc(II). Crystal structures of [Ni(L¹)(O₂NO)]NO₃and [ZnL²][Zn(NO₃)_3.67Cl_0.33]

  摘要：

  The azamacrocyclic ligands 1-(2-pyridylmethyl)-1,5,9-triazacyclodod L(1) and 1-(2-pyridyl-2'-ethyl)-1,5,9-triazacyclododecane L(2) have been prepared, and their complexes with hydrated nickel(II). copper(ir) and zinc(II) nitrates have been isolated. The nickel(II) complexes are high spin and six-co ordinate, whilst C-13 NMR spectroscopy shows that [ZnL(1)(OH2)](2+) exists as a symmetric trigonal-bipyramidal isomer in solution, and [ZnL(2)](2+) exists as a 2:1 mixture of tetrahedral and asymmetric trigonal-bipyramidal isomers. X-Ray crystallography has been used to determine the solid-state structures of the octahedral [NiL(1)(O2NO)](+), and the tetrahedral isomer of [ZnL(2)](2+).

  DOI：

  10.1039/dt9950003659