1,5-dicyano-3-(2-pyridyl-2'-ethyl)-3-azapentane | 172101-46-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,5-dicyano-3-(2-pyridyl-2'-ethyl)-3-azapentane
• 英文别名: 3-[2-cyanoethyl(2-pyridin-2-ylethyl)amino]propanenitrile
• CAS: 172101-46-1
• 化学式: C₁₃H₁₆N₄
• 分子量: 228.297
• InChiKey: SKTHTPIPDOSZTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.75
• 重原子数：
  17.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  63.71
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1,5-dicyano-3-(2-pyridyl-2'-ethyl)-3-azapentane 在 Raney-Ni (50percent suspension in water) sodium hydroxide 、 sodium tetrahydroborate 作用下， 以 甲醇 、 乙醚 、 水 为溶剂， 生成 1,9-bis(toluene-p-sulfonyl)-5-(2-pyridyl-2'-ethyl)-1,5,9-triazanonane
  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 、 丙烯腈 在 溶剂黄146 作用下， 反应 24.0h， 以87%的产率得到1,5-dicyano-3-(2-pyridyl-2'-ethyl)-3-azapentane
  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