ethyl 6-chloro-4-(4'-methoxycarbonylphenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate | 879366-87-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ethyl 6-chloro-4-(4'-methoxycarbonylphenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate
• 英文别名: ethyl 6-chloro-5-formyl-2-methyl-4-(4'-methoxycarbonylphenyl)-1,4-dihydropyridine-3-carboxylate；Ethyl 6-chloro-5-formyl-4-(4-methoxycarbonylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate；ethyl 6-chloro-5-formyl-4-(4-methoxycarbonylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
• CAS: 879366-87-7
• 化学式: C₁₈H₁₈ClNO₅
• 分子量: 363.798
• InChiKey: MOLDVBNUJSXOGI-UHFFFAOYSA-N

物化性质

• 沸点：
  494.7±45.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  81.7
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl 6-chloro-4-(4'-methoxycarbonylphenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate 、 氨基硫脲 以 乙醇 为溶剂， 反应 6.0h， 以62%的产率得到ethyl 5-{(E)-[(aminocarbonothioyl)hydrazono]methyl}-6-chloro-4-(4'-methoxycarbonylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
  参考文献：
  名称：

  Synthesis and Structural Study of Semicarbazone-Containing 1,4-Dihydropyridine

  摘要：

  DOI：

  10.3987/com-06-10776
• 作为产物：
  描述：

  N,N-二甲基甲酰胺 、 ethyl 4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate 在 三氯氧磷 、 sodium acetate 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 2.5h， 生成 ethyl 6-chloro-4-(4'-methoxycarbonylphenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate
  参考文献：
  名称：

  A straightforward synthesis and structure of unprecedented iminium salts of dihydropyrido[3,2-e][1,3]thiazines

  摘要：

  Unprecedented 2-iminium chloride salts of 5,8-dihydro-2H-pyrido[3,2-e][1,3]thiazines derivatives (8) were easily synthesized in one step from the corresponding o-chloroformyl-1,4-dihydropyridime (2) and thiourea. The Structural Study has been carried out by X-ray crystallography and theoretical calculations at the B3LYP/6-31G* levels and reveal that the new salts exhibit appropriate structural features to behave as calcium channel modulators. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.11.054

文献信息

• A straightforward synthesis and structure of unprecedented iminium salts of dihydropyrido[3,2-e][1,3]thiazines
  作者：Margarita Suárez、Hector Novoa、Yamila Verdecia、Estael Ochoa、Amaury Alvarez、Rolando Pérez、Roberto Martínez-Alvarez、Dolores Molero、Carlos Seoane、Norbert M. Blaton、Oswald M. Peeters、Nazario Martín

  DOI：10.1016/j.tet.2005.11.054

  日期：2006.2

  Unprecedented 2-iminium chloride salts of 5,8-dihydro-2H-pyrido[3,2-e][1,3]thiazines derivatives (8) were easily synthesized in one step from the corresponding o-chloroformyl-1,4-dihydropyridime (2) and thiourea. The Structural Study has been carried out by X-ray crystallography and theoretical calculations at the B3LYP/6-31G* levels and reveal that the new salts exhibit appropriate structural features to behave as calcium channel modulators. (c) 2005 Elsevier Ltd. All rights reserved.
• Synthesis and Structural Study of Semicarbazone-Containing 1,4-Dihydropyridine
  作者：Nazario Martín、Yamila Verdecia、Estael Ochoa、Blavet Barried、Dolores Molero、Carlos Seoane、Hector Novoa、Norbert M. Blaton、Oswald M. Peetersd、Amaury Álvarez、Margarita Suárez、Rolando Pérez、Mercedes Díaz、Roberto Martínez-Álvarez

  DOI：10.3987/com-06-10776

  日期：——