1,5-diisopropyl-3-methyl-6-oxotetrazane

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,5-diisopropyl-3-methyl-6-oxotetrazane
• 英文别名: 6-Methyl-2,4-di(propan-2-yl)-1,2,4,5-tetrazinan-3-one
• 化学式: C₉H₂₀N₄O
• 分子量: 200.284
• InChiKey: WAUQLNXWGWXIJP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  47.6
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,5-diisopropyl-3-methyl-6-oxotetrazane 在 对苯醌 作用下， 以 甲苯 为溶剂， 反应 2.0h， 生成 1,5-diisopropyl-3-methyl-6-oxoverdazyl
  参考文献：
  名称：

  Radical−Radical Interaction through a Saturated Link:  Methylenebis-6-oxoverdazyl

  摘要：

  The diradical methylenebis(1,5-diisopropyl-6-oxoverdazyl) was synthesized by benzoquinone oxidation of the corresponding bis(tetrazane). The diradical crystallizes in the monoclinic space group C2/c with cell parameters a = 21.1411(8) angstrom, b = 12.4781(5) angstrom, c = 8.2457(3) angstrom, beta = 108.638(2)degrees, V = 2061.15 angstrom(3), Z = 4. Magnetic measurements indicate the diradical has a singlet ground state and triplet excited state at 150 cm(-1). Interaction between the nonconjugated radical centers is also seen in the UV-vis spectrum as a broad shoulder near 500 nm that is not apparent in the spectrum of the monoradical.

  DOI：

  10.1021/jo060165b
• 作为产物：
  描述：

  carbonic acid bis(1-isopropylhydrazide) dihydrochloride 、 乙缩醛 在 盐酸 作用下， 以 水 为溶剂， 反应 2.5h， 以34%的产率得到1,5-diisopropyl-3-methyl-6-oxotetrazane
  参考文献：
  名称：

  Radical−Radical Interaction through a Saturated Link:  Methylenebis-6-oxoverdazyl

  摘要：

  The diradical methylenebis(1,5-diisopropyl-6-oxoverdazyl) was synthesized by benzoquinone oxidation of the corresponding bis(tetrazane). The diradical crystallizes in the monoclinic space group C2/c with cell parameters a = 21.1411(8) angstrom, b = 12.4781(5) angstrom, c = 8.2457(3) angstrom, beta = 108.638(2)degrees, V = 2061.15 angstrom(3), Z = 4. Magnetic measurements indicate the diradical has a singlet ground state and triplet excited state at 150 cm(-1). Interaction between the nonconjugated radical centers is also seen in the UV-vis spectrum as a broad shoulder near 500 nm that is not apparent in the spectrum of the monoradical.

  DOI：

  10.1021/jo060165b