1-Methyl-2-<(4-methylbenzoyl)methylene>benzimidazoline | 141357-22-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-Methyl-2-<(4-methylbenzoyl)methylene>benzimidazoline
• 英文别名: 1-Methyl-2-[(4-methylbenzoyl)methylene]benzimidazoline；(2E)-2-(3-methyl-1H-benzimidazol-2-ylidene)-1-(4-methylphenyl)ethanone
• CAS: 141357-22-4
• 化学式: C₁₇H₁₆N₂O
• 分子量: 264.327
• InChiKey: YDPYSIRGKJZMID-GZTJUZNOSA-N

物化性质

• 沸点：
  396.6±42.0 °C(Predicted)
• 密度：
  1.209±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.58
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  32.34
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  1-(4-甲基苯基)-3,3-二(甲硫基)-2-丙烯-1-酮 、 N-甲基-1,2-苯二胺 以 N,N-二甲基甲酰胺 、 xylene 为溶剂， 反应 48.0h， 以40%的产率得到1-Methyl-2-<(4-methylbenzoyl)methylene>benzimidazoline
  参考文献：
  名称：

  A New Route to 3H-1,5-Benzodiazepines and Heterocylic Ketene Aminals from Benzoyl Substituted Ketene Dithioacetals and Diamines

  摘要：

  异环酮亚胺5或3H-1,5-苯二氮杂萘4是通过苯甲酰取代的酮二硫代乙酸酯1与各种二胺2反应获得的。讨论了这两种不同产物的形成机制。

  DOI：

  10.1055/s-1992-26356

文献信息

• The synthesis and tautomerization of ketene aminals with benzimidazoline ring
  作者：Zhi-Tang Huang、Mei-Xiang Wang

  DOI：10.1016/s0040-4020(01)88754-8

  日期：1992.3

  The first isolation of benzimidazoline ring substituted ketene aminals 7a-c and/or their amidine tautomers 7'b-d, which were synthesized by the reactions: (1) benzoyl substituted ketene mercaptals 3 with N-methyl-o-phenylenediamine 4, and (2) 1,2-dimethylbenzimidazole 5 with ethyl benzoates 6, were disclosed. The tautomeric equilibrium between 7 and 7', along with benzothiazoline and benzoxazoline ring substituted ketene N,S-acetals 8 and 8' and ketene N,O-acetals 9 and 9', were discussed.
• A New Route to 3<i>H</i>-1,5-Benzodiazepines and Heterocylic Ketene Aminals from Benzoyl Substituted Ketene Dithioacetals and Diamines
  作者：Zhi-Tang Huang、Mei-Xiang Wang

  DOI：10.1055/s-1992-26356

  日期：——

  Heterocyclic ketene aminals 5 or 3H-1,5-benzodiazepines 4 were obtained from the reaction of benzoyl substituted ketene dithioacetals 1 with various diamines 2. The mechansim of formation of these two different products are discussed.

  异环酮亚胺5或3H-1,5-苯二氮杂萘4是通过苯甲酰取代的酮二硫代乙酸酯1与各种二胺2反应获得的。讨论了这两种不同产物的形成机制。