6-[3-(Diethoxy-phosphoryl)-propyl]-3,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid methyl ester; compound with formic acid | 139374-73-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 6-[3-(Diethoxy-phosphoryl)-propyl]-3,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid methyl ester; compound with formic acid
• CAS: 139374-73-5
• 化学式: CH₂O₂*C₁₃H₂₅N₂O₅P
• 分子量: 366.351
• InChiKey: OTYDCXFLGBXTLI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.67
• 重原子数：
  24.0
• 可旋转键数：
  9.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  123.52
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  6-[3-(Diethoxy-phosphoryl)-propyl]-3,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid methyl ester; compound with formic acid 在 盐酸 作用下， 反应 15.0h， 以75%的产率得到4-Pyrimidinecarboxylic acid,1,4,5,6-tetrahydro-6-(3-phosphonopropyl)-, monohydrochloride
  参考文献：
  名称：

  Synthesis of 6-phosphonoalkyl tetrahydro-4-pyrimidine-carboxylic acids as NMDA receptor antagonists

  摘要：

  The title compounds were prepared via a sequence which involved as the key steps a Michael reaction between nitroalkyl phosphonates and protected dehydroalanine and subsequent cyclization of the alpha, gamma-diamino esters.

  DOI：

  10.1016/0040-4039(91)80558-n
• 作为产物：
  描述：

  二乙基(4-溴丁基)膦酸酯 在 盐酸 、 palladium on activated charcoal 、 potassium fluoride on basic alumina 、 silver(I) nitrite 、 sodium iodide 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 103.0h， 生成 6-[3-(Diethoxy-phosphoryl)-propyl]-3,4,5,6-tetrahydro-pyrimidine-4-carboxylic acid methyl ester; compound with formic acid
  参考文献：
  名称：

  Synthesis of 6-phosphonoalkyl tetrahydro-4-pyrimidine-carboxylic acids as NMDA receptor antagonists

  摘要：

  The title compounds were prepared via a sequence which involved as the key steps a Michael reaction between nitroalkyl phosphonates and protected dehydroalanine and subsequent cyclization of the alpha, gamma-diamino esters.

  DOI：

  10.1016/0040-4039(91)80558-n