α,α-di(2-ethyl)malononitrile | 161651-22-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: α,α-di(2-ethyl)malononitrile
• CAS: 161651-22-5
• 化学式: C₁₅H₂₆N₂O₄
• 分子量: 298.382
• InChiKey: USWNIOGBEVPMPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  21.0
• 可旋转键数：
  12.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  84.5
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  α,α-di(2-ethyl)malononitrile 在 盐酸 、 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 4.08h， 生成 4,6-diamino-5,5-di(2-hydroxyethyl)-2-oxopyrimidine
  参考文献：
  名称：

  Achiral Nucleotide Analogs: 5,5-Disubstituted Pyrimidines Related to Barbituric Acid

  摘要：

  Achiral nucleotide analogs are of potential interest in origin of life studies. Four new 5,5-diphosphoethylpyrimidine analogs were prepared by condensation of urea or guanidine with alpha,alpha-di(2- [ethoxy-1-ethoxy]ethyl)malononitrile or alpha,alpha-di(2[ethoxy-1-ethoxy]ethyl)ethyl cyanoacetate respectively, followed by removal of the protecting groups and bisphosphorylation. Oligomers of two potentially complementary analogs have been prepared. Interactions between these oligomers appear to be weak in aqueous solution.

  DOI：

  10.1080/15257779408013211
• 作为产物：
  描述：

  2-bromoethyl-1-ethoxyethyl ether 、 丙二腈 在 sodium hydride 作用下， 生成 α,α-di(2-ethyl)malononitrile
  参考文献：
  名称：

  Achiral Nucleotide Analogs: 5,5-Disubstituted Pyrimidines Related to Barbituric Acid

  摘要：

  Achiral nucleotide analogs are of potential interest in origin of life studies. Four new 5,5-diphosphoethylpyrimidine analogs were prepared by condensation of urea or guanidine with alpha,alpha-di(2- [ethoxy-1-ethoxy]ethyl)malononitrile or alpha,alpha-di(2[ethoxy-1-ethoxy]ethyl)ethyl cyanoacetate respectively, followed by removal of the protecting groups and bisphosphorylation. Oligomers of two potentially complementary analogs have been prepared. Interactions between these oligomers appear to be weak in aqueous solution.

  DOI：

  10.1080/15257779408013211