(-)-4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutyric acid | 136609-87-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (-)-4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutyric acid
• 英文别名: (3S)-4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid
• CAS: 136609-87-5
• 化学式: C₁₁H₁₀ClNO₅
• 分子量: 271.657
• InChiKey: ZDGKTISONWFCDF-LURJTMIESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (-)-4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutyric acid 在 一水合肼 作用下， 以 溶剂黄146 、 正丁醇 为溶剂， 反应 22.5h， 生成 (-)-6-(4-benzylamino-3-nitrophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
  参考文献：
  名称：

  Synthesis and biological activities of meribendan and related heterocyclic benzimidazolo-pyridazinones

  摘要：

  The synthesis of new heterocyclic benzimidazolo-pyridazinones is described. The new compounds were evaluated as inotropic agents with 'calcium-sensitizing' effects. 5-Methyl-6-[2-(3-pyrazolyl)-5-benzimidazolyl]-2,3,4,5-tetrahydro-pyridazin-3-one hydrochloride (meribendan) turned out to be the most interesting compound and was chosen for development as a positive inotrope.

  DOI：

  10.1016/0223-5234(93)90005-y
• 作为产物：
  描述：

  4-(4-chlorophenyl)-3-methyl-4-oxobutyronitrile 在 盐酸 、 水 、 硝酸 作用下， 反应 0.5h， 生成 (-)-4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutyric acid
  参考文献：
  名称：

  Synthesis and biological activities of meribendan and related heterocyclic benzimidazolo-pyridazinones

  摘要：

  The synthesis of new heterocyclic benzimidazolo-pyridazinones is described. The new compounds were evaluated as inotropic agents with 'calcium-sensitizing' effects. 5-Methyl-6-[2-(3-pyrazolyl)-5-benzimidazolyl]-2,3,4,5-tetrahydro-pyridazin-3-one hydrochloride (meribendan) turned out to be the most interesting compound and was chosen for development as a positive inotrope.

  DOI：

  10.1016/0223-5234(93)90005-y

文献信息

• Synthesis and biological activities of meribendan and related heterocyclic benzimidazolo-pyridazinones
  作者：R Jonas、M Klockow、I Lues、H Prücher、HJ Schliep、H Wurziger

  DOI：10.1016/0223-5234(93)90005-y

  日期：1993.1

  The synthesis of new heterocyclic benzimidazolo-pyridazinones is described. The new compounds were evaluated as inotropic agents with 'calcium-sensitizing' effects. 5-Methyl-6-[2-(3-pyrazolyl)-5-benzimidazolyl]-2,3,4,5-tetrahydro-pyridazin-3-one hydrochloride (meribendan) turned out to be the most interesting compound and was chosen for development as a positive inotrope.