5-Oxo-6-(2,3,5-trichloro-phenyl)-4,5-dihydro-[1,2,4]triazine-3-carboxylic acid ethyl ester | 597559-63-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5-Oxo-6-(2,3,5-trichloro-phenyl)-4,5-dihydro-[1,2,4]triazine-3-carboxylic acid ethyl ester
• CAS: 597559-63-2
• 化学式: C₁₂H₈Cl₃N₃O₃
• 分子量: 348.573
• InChiKey: KZBFMCIMHSMBQB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.97
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  84.94
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  5-Oxo-6-(2,3,5-trichloro-phenyl)-4,5-dihydro-[1,2,4]triazine-3-carboxylic acid ethyl ester 在 sodium hydroxide 作用下， 以81%的产率得到6-(2,3,5-trichlorophenyl)-4H-1,2,4-triazin-5-one
  参考文献：
  名称：

  Novel syntheses of the amino-1,2,4-triazine GW356194: identification of a synthesis amenable to scale up

  摘要：

  New syntheses of the amino-1,2,4-triazine, GW356194 have been developed to improve on existing methodology. The use of different amidrazones in cyclisations with alpha-keto and alpha-amido carbonyl compounds as the key step for the synthesis of the 1,2,4-triazine core was evaluated and the results are presented here. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01359-5
• 作为产物：
  描述：

  乙基(2Z)-2-氨基-2-亚肼基-乙酸酯 、 Oxo-(2,3,5-trichloro-phenyl)-acetic acid ethyl ester 以 乙醇 为溶剂， 以54%的产率得到5-Oxo-6-(2,3,5-trichloro-phenyl)-4,5-dihydro-[1,2,4]triazine-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Novel syntheses of the amino-1,2,4-triazine GW356194: identification of a synthesis amenable to scale up

  摘要：

  New syntheses of the amino-1,2,4-triazine, GW356194 have been developed to improve on existing methodology. The use of different amidrazones in cyclisations with alpha-keto and alpha-amido carbonyl compounds as the key step for the synthesis of the 1,2,4-triazine core was evaluated and the results are presented here. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01359-5