methyl 2-cyano-2-(3,5-dimethylphenyl) acetate | 153742-16-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: methyl 2-cyano-2-(3,5-dimethylphenyl) acetate
• 英文别名: Methyl 2-cyano-2-(3,5-dimethylphenyl)acetate
• CAS: 153742-16-6
• 化学式: C₁₂H₁₃NO₂
• 分子量: 203.241
• InChiKey: DIXJQKKNMYQQOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  methyl 2-cyano-2-(3,5-dimethylphenyl) acetate 在 盐酸 、 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 34.5h， 生成 dimethyl 2-(3,5-dimethylphenyl)-2-methylmalonate
  参考文献：
  名称：

  Enzymes in organic synthesis 51. Probing the dimensions of the large hydrophobic pocket of the active site of pig liver esterase

  摘要：

  The dimensions of the large hydrophobic pocket (H(L)) of the active site model of pig liver esterase (PLE) were probed using a series of aliphatic and phenylic malonates. Results from the hydrolyses of these new unnatural substrates permitted the extension of the H(L) pocket to give the new dimensions of 6.2 x 2.3 x 3.9 angstrom for a total volume of approximately 56 angstrom3.

  DOI：

  10.1016/s0957-4166(00)82251-x
• 作为产物：
  描述：

  3,5-二甲基苯基乙腈 、 碳酸二甲酯 在 sodium amide 作用下， 生成 methyl 2-cyano-2-(3,5-dimethylphenyl) acetate
  参考文献：
  名称：

  Enzymes in organic synthesis 51. Probing the dimensions of the large hydrophobic pocket of the active site of pig liver esterase

  摘要：

  The dimensions of the large hydrophobic pocket (H(L)) of the active site model of pig liver esterase (PLE) were probed using a series of aliphatic and phenylic malonates. Results from the hydrolyses of these new unnatural substrates permitted the extension of the H(L) pocket to give the new dimensions of 6.2 x 2.3 x 3.9 angstrom for a total volume of approximately 56 angstrom3.

  DOI：

  10.1016/s0957-4166(00)82251-x