2-[2-(3-bromopropyl)-2H-tetrazol-5-yl]-6-[1-(3-bromopropyl)-1H-tetrazol-5-yl]pyridine | 1307317-43-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-[2-(3-bromopropyl)-2H-tetrazol-5-yl]-6-[1-(3-bromopropyl)-1H-tetrazol-5-yl]pyridine
• CAS: 1307317-43-6
• 化学式: C₁₃H₁₅Br₂N₉
• 分子量: 457.13
• InChiKey: KRWSRGKETYYMCI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.96
• 重原子数：
  24.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  100.09
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  1,3-二(2H-1,2,3,4-四唑-5-基)苯 、 2-[2-(3-bromopropyl)-2H-tetrazol-5-yl]-6-[1-(3-bromopropyl)-1H-tetrazol-5-yl]pyridine 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以21%的产率得到3,4,5,9,10,11,19,20,21,25,26,27,28,35,36,37,38-Heptadecazaheptacyclo[28.3.1.12,5.19,12.113,17.118,21.025,29]octatriaconta-1(34),2(38),3,10,12(37),13,15,17(36),18(35),19,26,28,30,32-tetradecaene
  参考文献：
  名称：

  Synthesis and characterisation of macrocycles containing both tetrazole and pyridine functionalities

  摘要：

  The syntheses of tetra-tetrazole macrocycles containing at least one 2,6-bis(tetrazole)pyridine unit, linked by a variety of n-alkyl (n=3, 5, 7 or 9 carbon atoms) chain lengths, are described. There has been no previous incorporation of the pyridine moiety into a tetra-tetrazolophane macrocycle. The crystal structure of one such tetra-tetrazole macrocycle has also been structurally characterised and revealed a bowl-shaped conformation. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.02.080
• 作为产物：
  描述：

  2,6-吡啶二甲腈 在 sodium azide 、 氯化铵 、 三乙胺 、 lithium chloride 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 34.5h， 生成 2,6-bis[2-(3-bromopropyl)-2H-tetrazol-5-yl]-pyridine 、 2-[2-(3-bromopropyl)-2H-tetrazol-5-yl]-6-[1-(3-bromopropyl)-1H-tetrazol-5-yl]pyridine
  参考文献：
  名称：

  Synthesis and characterisation of macrocycles containing both tetrazole and pyridine functionalities

  摘要：

  The syntheses of tetra-tetrazole macrocycles containing at least one 2,6-bis(tetrazole)pyridine unit, linked by a variety of n-alkyl (n=3, 5, 7 or 9 carbon atoms) chain lengths, are described. There has been no previous incorporation of the pyridine moiety into a tetra-tetrazolophane macrocycle. The crystal structure of one such tetra-tetrazole macrocycle has also been structurally characterised and revealed a bowl-shaped conformation. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.02.080