3,6-二甲基-1,2,3,6-四氢-[1,2,4,5]四嗪 | 56051-77-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 3,6-二甲基-1,2,3,6-四氢-[1,2,4,5]四嗪
• 英文名称: 3,6-dimethyl-1,2,3,6-tetrahydro-[1,2,4,5]tetrazine
• 英文别名: 3,6-Dimethyl-1,2,3,6-tetrahydro-1,2,4,5-tetrazine；3,6-dimethyl-1,2,3,6-tetrahydro-1,2,4,5-tetrazine
• CAS: 56051-77-5
• 化学式: C₄H₁₀N₄
• 分子量: 114.15
• InChiKey: UYZRFIKYUYCRBO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  48.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3,6-二甲基-1,2,3,6-四氢-[1,2,4,5]四嗪 生成 次乙亚胺
  参考文献：
  名称：

  Photoelectron spectroscopic and computational study of the thermolysis of 1,2,3,6-tetrahydro-1,2,4,5-tetrazines

  摘要：

  Gas phase thermolyses of 3,6-dimethyl, -diethyl and -di-n-propyl substituted 1,2,3,6-tetrahydro-1,2,4,5-tetrazines 1a-1c yielded the corresponding N-unsubstituted imines 2a-2c. The He(I) photoelectron spectra of propanimine (2b) and butanimine (2c) are presented for the first time. First ionization potentials and orbital energies of the imines as determined with B3LYP/6-31 + G*//HF/6-31 + G* reproduce the experimental data. Ionization bands arising from N,N'-unsubstituted diazetidines 3a-3c could not be detected in the pyrolysis spectra of la-lc. Calculations for the extrusion of nitrogen from tetrahydrotetrazine la resulted in a transition state for a [2 + 2 + 2]-cycloreversion that leads to the imine 2a as product. (C) 1998 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(98)00398-6