2-hydroxy-2-(4-methyl-phenethyl)-4-oxo-valeric acid | 100972-58-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 酮酸及其衍生物
• 英文名称: 2-hydroxy-2-(4-methyl-phenethyl)-4-oxo-valeric acid
• 英文别名: 2-Hydroxy-2-(4-methyl-phenaethyl)-4-oxo-valeriansaeure；2-Hydroxy-2-[2-(4-methylphenyl)ethyl]-4-oxopentanoic acid
• CAS: 100972-58-5
• 化学式: C₁₄H₁₈O₄
• 分子量: 250.295
• InChiKey: QKHGSHFZIPZULZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.72
• 重原子数：
  18.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  74.6
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-hydroxy-2-(4-methyl-phenethyl)-4-oxo-valeric acid 在 盐酸 、 溶剂黄146 作用下， 以 水 为溶剂， 反应 1.0h， 以47.5%的产率得到5-hydroxy-5-methyl-3-[2-(4-methylphenyl)ethyl]-2(5H)-furanone
  参考文献：
  名称：

  Dehydration of 2-(2-Arylethyl)-2-hydroxy-4-oxopentanoic Acids and their hydrazones to form heterocycles

  摘要：

  Dehydration of 2-(2-arylethyl)-2-hydroxy-4-oxopentanoic acids 1 with hydrochloric acid/acetic acid, affords 3-(2-arylethyl)-5-hydroxy-5-methyl-2(5H)-furanones 4. Compounds of type 1 and 4 represent suitable precursors for the formation of pyridazin-3-ones 7 as they smoothly react with hydrazine. A new series of s-triazolo[4,3-b]pyridazin-3-ones 12 and tetrazolo[1,5-b]pyridazines 15 are obtained from the 3-chloropyridazines 11 upon treatment with semicarbazide and sodium azide, respectively. Reaction of 11 with phenyl- acetyl-hydrazine provides 3-benzyl-6-phenyl-8-(2-phenyl-ethyl)-s-triazolo [4,3-b]pyridazine 13 via dehydrative cyclization of the intermediate 14 which was clarified to exhibit tautomeric equilibria between enol-hydrazine form A and keto-hydrazine form B by means of H-1 and C-13 NMR spectroscopy. Attempts to synthesize 3-alloxy-pyridazines 18 by reacting 11 with sodium alloxide afford N-allyl compounds 17.

  DOI：

  10.1002/prac.19973390104
• 作为产物：
  描述：

  丙酮 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 生成 2-hydroxy-2-(4-methyl-phenethyl)-4-oxo-valeric acid
  参考文献：
  名称：

  Cordier, Journal de Pharmacie de Belgique, 14 <1959> 106, 110

  摘要：

  DOI：

文献信息

• Cordier, Journal de Pharmacie de Belgique, 1959, vol. 14, p. 106,112
  作者：Cordier

  DOI：——

  日期：——
• Cordier, 1957, p. 167,171
  作者：Cordier

  DOI：——

  日期：——