methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfinyl-2-methyl-1,4-dihydropyridine-3-carboxylate | 1426694-76-9

• 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-ethoxycarbonylmethylsulfinyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• CAS: 1426694-76-9
• 化学式: C₁₉H₁₉ClN₂O₅S
• 分子量: 422.889
• InChiKey: FTNAWPGZJLYKBC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.52
• 重原子数：
  28.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  105.49
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfinyl-2-methyl-1,4-dihydropyridine-3-carboxylate 在 间氯过氧苯甲酸 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 以56%的产率得到methyl 4-(2-chlorophenyl)-5-cyano-6-ethoxycarbonylmethylsulfinyl-2,3-dihydroxy-2-methyl-1,2,3,4-tetrahydropyridine-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：

  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