diethyl 2-(1-hydroxy-2,2-dimethylpropylidene)malonate | 31457-46-2

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: diethyl 2-(1-hydroxy-2,2-dimethylpropylidene)malonate
• 英文别名: (1-hydroxy-2,2-dimethyl-propylidene)-malonic acid diethyl ester；(1-Hydroxy-2,2-dimethyl-propyliden)-malonsaeure-diaethylester；Diethyl 2-(1-hydroxy-2,2-dimethylpropylidene)propanedioate；diethyl 2-(1-hydroxy-2,2-dimethylpropylidene)propanedioate
• CAS: 31457-46-2
• 化学式: C₁₂H₂₀O₅
• 分子量: 244.288
• InChiKey: YTHLTBJVNUCBCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  17
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  diethyl 2-(1-hydroxyethylidene)malonate 在 四氯化碳 、 乙醇 、 magnesium 、 肼 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 5.0h， 生成 diethyl 2-(1-hydroxy-2,2-dimethylpropylidene)malonate
  参考文献：
  名称：

  Synthesis of 3-substituted and 3,4-disubstituted pyrazolin-5-ones

  摘要：

  The synthesis of 3-substituted and 3,4-disubstituted pyrazolin-5-ones from acylated ethyl acetoacetates and diethyl malonates is described. The reaction of acylated ethyl acetoacetates and diethyl acetylmalonate with hydrazine (98%) gave 3-substituted-pyrazolin-5-ones and malonyidihydrazide, respectively, following a deacetylation-condensation sequence. The reaction of ethyl 2-acetyl-3-hydroxy-2-butenoate and diethyl 2-(1-hydroxyethylidene)malonate with hydrazine monohydrochloride yielded ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate and 4-ethoxycarbonyl-3-methylpyrazolin-5-one, respectively, following a dehydration-cyclocondensation sequence, in high yields. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)00306-x

文献信息

• Synthesis of 3-substituted and 3,4-disubstituted pyrazolin-5-ones
  作者：Jae-Chul Jung、E.Blake Watkins、Mitchell A Avery

  DOI：10.1016/s0040-4020(02)00306-x

  日期：2002.4

  The synthesis of 3-substituted and 3,4-disubstituted pyrazolin-5-ones from acylated ethyl acetoacetates and diethyl malonates is described. The reaction of acylated ethyl acetoacetates and diethyl acetylmalonate with hydrazine (98%) gave 3-substituted-pyrazolin-5-ones and malonyidihydrazide, respectively, following a deacetylation-condensation sequence. The reaction of ethyl 2-acetyl-3-hydroxy-2-butenoate and diethyl 2-(1-hydroxyethylidene)malonate with hydrazine monohydrochloride yielded ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate and 4-ethoxycarbonyl-3-methylpyrazolin-5-one, respectively, following a dehydration-cyclocondensation sequence, in high yields. (C) 2002 Elsevier Science Ltd. All rights reserved.