methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate | 1426694-74-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• 英文别名: methyl 4-(2-chlorophenyl)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• CAS: 1426694-74-7
• 化学式: C₁₉H₁₉ClN₂O₄S
• 分子量: 406.89
• InChiKey: OGMPUUOOVGOFJB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  27
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  114
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate 在 Oxone 作用下， 以 乙醇 、 水 为溶剂， 以82%的产率得到methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfinyl-2-methyl-1,4-dihydropyridine-3-carboxylate
  参考文献：
  名称：

  Method of obtaining 6-ethoxycarbonylmethyl-sulfinyl-2,3-dihydroxy-1,2,3,4-tetrahydropyridine

  摘要：

  Oxidation of the sulfur atom in methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate with m-chloroperbenzoic acid in dichloromethane gave methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfinyl-2,3-dihydroxy-2-methyl-1,2,3,4-tetra-hydropyridine-3-carboxylate. The structure of the compound obtained was identified by H-1 NMR spectroscopy and by X-ray structural analysis.

  DOI：

  10.1007/s10593-013-1161-0
• 作为产物：
  描述：

  piperidinium 4-(2-chlorophenyl)-5-cyano-3-methoxycarbonyl-2-methyl-1,4-dihydropyridine-6-thiolate 、 溴乙酸乙酯 以 乙醇 为溶剂， 反应 0.53h， 以69%的产率得到methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
  参考文献：
  名称：

  Method of obtaining 6-ethoxycarbonylmethyl-sulfinyl-2,3-dihydroxy-1,2,3,4-tetrahydropyridine

  摘要：

  Oxidation of the sulfur atom in methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate with m-chloroperbenzoic acid in dichloromethane gave methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfinyl-2,3-dihydroxy-2-methyl-1,2,3,4-tetra-hydropyridine-3-carboxylate. The structure of the compound obtained was identified by H-1 NMR spectroscopy and by X-ray structural analysis.

  DOI：

  10.1007/s10593-013-1161-0