5-(2,6-二甲基苯胺基)-1,3-硒唑-4-羧酸乙酯 | 197856-09-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 5-(2,6-二甲基苯胺基)-1,3-硒唑-4-羧酸乙酯
• 英文名称: 5-(2,6-Dimethyl-phenylamino)-selenazole-4-carboxylic acid ethyl ester
• 英文别名: Ethyl 5-(2,6-dimethylanilino)-1,3-selenazole-4-carboxylate；ethyl 5-(2,6-dimethylanilino)-1,3-selenazole-4-carboxylate
• CAS: 197856-09-0
• 化学式: C₁₄H₁₆N₂O₂Se
• 分子量: 323.253
• InChiKey: NXXXFZCBKNOFEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.68
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  51.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  异氰基乙酸乙酯 、 2,6-xylyl isoselenocyanate 在 六甲基磷酰三胺 、 lithium hexamethyldisilazane 作用下， 生成 5-(2,6-二甲基苯胺基)-1,3-硒唑-4-羧酸乙酯
  参考文献：
  名称：

  Synthesis of 1,3-selenazoles and 2-imidazolin-5-selones from isoselenocyanates and isocyanides

  摘要：

  1,3-Selenazoles and 2-imidazolin-5-selones were synthesized by the reaction of isoselenocyanates (1) with alpha-lithiated isocyanides (11). Isocyanides having only one substituent at the alpha-carbon such as ethyl isocyanoacetate and benzyl isocyanide gave 1,3-selenazoles (9) in good yields. On the other hand, alpha,alpha-disubstituted isocyanides such as alpha-methylbenzyl isocyanide and diphenylmethyl isocyanide afforded 2-butylseleno-2-imidazolin-5-selones (18) after trapping with butyl iodide. The latter products were formed from one molecule of isocyanides and two molecules of isoselenocyanates. Plausible reaction pathways are proposed. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00931-9