methyl-[3H]-acetoacetate | 187607-25-6

• 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: methyl-[3H]-acetoacetate
• 英文别名: Tritiomethyl 3-oxobutanoate
• CAS: 187607-25-6
• 化学式: C₅H₈O₃
• 分子量: 118.109
• InChiKey: WRQNANDWMGAFTP-FUPOQFPWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  methyl-[3H]-acetoacetate 在 氨 作用下， 以 乙醇 为溶剂， 生成 (methyl-3H)-3-aminocrotonate
  参考文献：
  名称：

  Synthesis of [5-methyl-3H]-nitrendipine

  摘要：

  Synthesis of [5-methyl-H-3]-nitrendipine by means of a new method was described. Methyl-[H-3]methanol was reacted with diketene forming methyl-[H-3]acetoacetate, followed by treatment with ammonia to give [methyl-H-3]-3-aminoacrotonate, which was reacted with methyl 2-[(3-nitrophenyl)-3-methylene]-3-oxobutanoate to synthesize [5-methyl-H-3]-nitrendipine. Its specific activity and radiochemical purify were 23 Ci/mmol and >98%, respectively.

  DOI：

  10.1002/(sici)1099-1344(199702)39:2<105::aid-jlcr950>3.0.co;2-q
• 作为产物：
  描述：

  双乙烯酮 、 [C-³H]methanol 在 三乙胺 作用下， 反应 5.0h， 生成 methyl-[3H]-acetoacetate
  参考文献：
  名称：

  Synthesis of [5-methyl-3H]-nitrendipine

  摘要：

  Synthesis of [5-methyl-H-3]-nitrendipine by means of a new method was described. Methyl-[H-3]methanol was reacted with diketene forming methyl-[H-3]acetoacetate, followed by treatment with ammonia to give [methyl-H-3]-3-aminoacrotonate, which was reacted with methyl 2-[(3-nitrophenyl)-3-methylene]-3-oxobutanoate to synthesize [5-methyl-H-3]-nitrendipine. Its specific activity and radiochemical purify were 23 Ci/mmol and >98%, respectively.

  DOI：

  10.1002/(sici)1099-1344(199702)39:2<105::aid-jlcr950>3.0.co;2-q

文献信息

• Synthesis of [5-methyl-3H]-nitrendipine
  作者：Dezhu Wu、Wen Wang

  DOI：10.1002/(sici)1099-1344(199702)39:2<105::aid-jlcr950>3.0.co;2-q

  日期：1997.2

  Synthesis of [5-methyl-H-3]-nitrendipine by means of a new method was described. Methyl-[H-3]methanol was reacted with diketene forming methyl-[H-3]acetoacetate, followed by treatment with ammonia to give [methyl-H-3]-3-aminoacrotonate, which was reacted with methyl 2-[(3-nitrophenyl)-3-methylene]-3-oxobutanoate to synthesize [5-methyl-H-3]-nitrendipine. Its specific activity and radiochemical purify were 23 Ci/mmol and >98%, respectively.