1,3-dimethyl-3a,6a-diphenyl-tetrahydro-imidazo[4,5-d]imidazole-2,5-dione | 41042-67-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 1,3-dimethyl-3a,6a-diphenyl-tetrahydro-imidazo[4,5-d]imidazole-2,5-dione
• 英文别名: 1,3-Dimethyl-3a,6a-diphenyl-tetrahydro-imidazo[4,5-d]imidazol-2,5-dion；1,3-Dimethyl-7,8-diphenyl-glykoluril；4,6-Dimethyl-3a,6a-diphenyl-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione
• CAS: 41042-67-5
• 化学式: C₁₈H₁₈N₄O₂
• 分子量: 322.367
• InChiKey: KZYFEYACAVTOSA-UHFFFAOYSA-N

物化性质

• 沸点：
  579.5±50.0 °C(Predicted)
• 密度：
  1.299±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  64.7
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1,3-dimethyl-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one 在 盐酸 、 溶剂黄146 、 sodium nitrite 作用下， 以 甲醇 、 水 为溶剂， 反应 2.0h， 生成 1,3-dimethyl-3a,6a-diphenyl-tetrahydro-imidazo[4,5-d]imidazole-2,5-dione
  参考文献：
  名称：

  HNO2-Assisted Triazine Cycle Contraction in 3-oxo-,3-thioxo- and 3-imino-5,7-dimethyl-4a,7a-diphenyl-perhydroimidazo[4,5-e][1,2,4]triazin-6-ones

  摘要：

  Treatment of 3-oxo-, 3-thioxo- and 3-imino-5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e][1,2,4]triazin-6-ones with NaNO2 in the presence of AcOH caused contraction of the perhydrotriazine cycle to the imidazolidine one. The products were transformed into glycolurils and their analogues.

  DOI：

  10.1016/j.mencom.2012.11.006

文献信息

• Biltz, Justus Liebigs Annalen der Chemie, 1909, vol. 368, p. 270
  作者：Biltz

  DOI：——

  日期：——
• HNO2-Assisted Triazine Cycle Contraction in 3-oxo-,3-thioxo- and 3-imino-5,7-dimethyl-4a,7a-diphenyl-perhydroimidazo[4,5-e][1,2,4]triazin-6-ones
  作者：Angelina N. Kravchenko、Galina A. Gazieva、Sergei V. Vasilevskii、Pavel A. Belyakov、Yulia V. Nelyubina

  DOI：10.1016/j.mencom.2012.11.006

  日期：2012.11

  Treatment of 3-oxo-, 3-thioxo- and 3-imino-5,7-dimethyl-4a,7a-diphenylperhydroimidazo[4,5-e][1,2,4]triazin-6-ones with NaNO2 in the presence of AcOH caused contraction of the perhydrotriazine cycle to the imidazolidine one. The products were transformed into glycolurils and their analogues.