1,3-二(四唑-5-基)丙烷 | 26670-17-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1,3-二(四唑-5-基)丙烷
• 英文名称: 1,3-di(tetrazol-5-yl)propane
• 英文别名: 1,3-di(1H-tetrazol-5-yl)propane；1(2)H,1'(2')H-5,5'-propane-1,3-diyl-bis-tetrazole；5-[3-(1H-tetraazol-5-yl)propyl]-1H-tetraazole；5-[3-(2H-tetrazol-5-yl)propyl]-2H-tetrazole
• CAS: 26670-17-7
• 化学式: C₅H₈N₈
• 分子量: 180.172
• InChiKey: ZSDFUHKAFFDSKW-UHFFFAOYSA-N

物化性质

• 熔点：
  198 °C(Solv: isopropanol (67-63-0))
• 沸点：
  511.0±60.0 °C(Predicted)
• 密度：
  1.560±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  109
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,3-二(四唑-5-基)丙烷 在 硫酸 作用下， 以 氯仿 为溶剂， 反应 122.5h， 生成
  参考文献：
  名称：

  1,3-Bis(1-methyl-1H-tetrazol-5-yl)propane and its coordination polymers with Cu2Cl4 and Cu3Cl6 units

  摘要：

  1,3-Bis(1-methyl-1H-tetrazol-5-yl)propane (bmtp) was prepared by a procedure including regioselective tert-butylation of 1,3-bis(1H-tetrazol-5-yl)propane and exhaustive methylation of the obtained 1,3-bis(2-tert-butyl-1H-tetrazol-5-yl)propane, followed by removal of the tert-butyl group from the tetrazolium salt under acidic conditions. The ligand bmtp reacts with CuCl2 center dot 2H(2)O in ethanol to give the complexes [Cu-3(bmtp)(2)Cl-6(H2O)(2)](n) and [Cu(bmtp)Cl-2](n). The transformation of [Cu(bmtp)Cl-2](n) into [Cu-3(bmtp)(2)Cl-6(H2O)(2)] n is observed in ethanol. According to single crystal X-ray analysis, [Cu(bmtp)Cl-2](n) was obtained as a mixture of polymorphic forms. They are all 1D coordination polymers, in which polymeric chains include Cu2Cl4 units linked to each other by two bridging ligands via the tetrazole ring N-4 atoms. [Cu-3(bmtp)(2)Cl-6(H2O)(2)] n presents a 2D coordination polymer, including Cu3Cl6 units bonded to four others by ligand molecules. In this complex, the tetrazole ligands show monodentate N-4 and bridging N-3,N-4 coordination. The temperature-dependent magnetic susceptibility measurements of this complex revealed that the copper(II) ions are antiferromagnetically coupled, showing a coupling constant J of -4.0 cm(-1). (C) 2020 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2020.114793
• 作为产物：
  描述：

  戊二腈 在 sodium azide 、 三乙胺盐酸盐 作用下， 以 甲苯 为溶剂， 反应 20.0h， 以96%的产率得到1,3-二(四唑-5-基)丙烷
  参考文献：
  名称：

  1,3-Bis(1-methyl-1H-tetrazol-5-yl)propane and its coordination polymers with Cu2Cl4 and Cu3Cl6 units

  摘要：

  1,3-Bis(1-methyl-1H-tetrazol-5-yl)propane (bmtp) was prepared by a procedure including regioselective tert-butylation of 1,3-bis(1H-tetrazol-5-yl)propane and exhaustive methylation of the obtained 1,3-bis(2-tert-butyl-1H-tetrazol-5-yl)propane, followed by removal of the tert-butyl group from the tetrazolium salt under acidic conditions. The ligand bmtp reacts with CuCl2 center dot 2H(2)O in ethanol to give the complexes [Cu-3(bmtp)(2)Cl-6(H2O)(2)](n) and [Cu(bmtp)Cl-2](n). The transformation of [Cu(bmtp)Cl-2](n) into [Cu-3(bmtp)(2)Cl-6(H2O)(2)] n is observed in ethanol. According to single crystal X-ray analysis, [Cu(bmtp)Cl-2](n) was obtained as a mixture of polymorphic forms. They are all 1D coordination polymers, in which polymeric chains include Cu2Cl4 units linked to each other by two bridging ligands via the tetrazole ring N-4 atoms. [Cu-3(bmtp)(2)Cl-6(H2O)(2)] n presents a 2D coordination polymer, including Cu3Cl6 units bonded to four others by ligand molecules. In this complex, the tetrazole ligands show monodentate N-4 and bridging N-3,N-4 coordination. The temperature-dependent magnetic susceptibility measurements of this complex revealed that the copper(II) ions are antiferromagnetically coupled, showing a coupling constant J of -4.0 cm(-1). (C) 2020 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2020.114793

文献信息

• Polynuclear branched tetrazole systems. 3. Acidity of α,ω-ditetrazol-5-ylalkanes
  作者：V. Yu. Zubarev、R. E. Trifonov、V. V. Poborchii、V. A. Ostrovskii

  DOI：10.1007/s10593-006-0113-3

  日期：2006.4
• 1,3-Bis(1-methyl-1H-tetrazol-5-yl)propane and its coordination polymers with Cu2Cl4 and Cu3Cl6 units
  作者：Sergei V. Voitekhovich、Alexander S. Lyakhov、Dmitriy I. Shiman、Yuri V. Grigoriev、Ludmila S. Ivashkevich、Jennifer Klose、Berthold Kersting、Oleg A. Ivashkevich

  DOI：10.1016/j.poly.2020.114793

  日期：2020.11

  1,3-Bis(1-methyl-1H-tetrazol-5-yl)propane (bmtp) was prepared by a procedure including regioselective tert-butylation of 1,3-bis(1H-tetrazol-5-yl)propane and exhaustive methylation of the obtained 1,3-bis(2-tert-butyl-1H-tetrazol-5-yl)propane, followed by removal of the tert-butyl group from the tetrazolium salt under acidic conditions. The ligand bmtp reacts with CuCl2 center dot 2H(2)O in ethanol to give the complexes [Cu-3(bmtp)(2)Cl-6(H2O)(2)](n) and [Cu(bmtp)Cl-2](n). The transformation of [Cu(bmtp)Cl-2](n) into [Cu-3(bmtp)(2)Cl-6(H2O)(2)] n is observed in ethanol. According to single crystal X-ray analysis, [Cu(bmtp)Cl-2](n) was obtained as a mixture of polymorphic forms. They are all 1D coordination polymers, in which polymeric chains include Cu2Cl4 units linked to each other by two bridging ligands via the tetrazole ring N-4 atoms. [Cu-3(bmtp)(2)Cl-6(H2O)(2)] n presents a 2D coordination polymer, including Cu3Cl6 units bonded to four others by ligand molecules. In this complex, the tetrazole ligands show monodentate N-4 and bridging N-3,N-4 coordination. The temperature-dependent magnetic susceptibility measurements of this complex revealed that the copper(II) ions are antiferromagnetically coupled, showing a coupling constant J of -4.0 cm(-1). (C) 2020 Elsevier Ltd. All rights reserved.