4-[2-(5-methyl-2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-ethoxy]-benzaldehyde | 928664-10-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-[2-(5-methyl-2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-ethoxy]-benzaldehyde
• CAS: 928664-10-2
• 化学式: C₁₄H₁₄N₂O₅
• 分子量: 290.276
• InChiKey: URPYRQFTKFXOHD-UHFFFAOYSA-N

物化性质

• 密度：
  1.295±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.64
• 重原子数：
  21.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  101.57
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1,3-二噻烷 、 4-[2-(5-methyl-2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-ethoxy]-benzaldehyde 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 反应 0.17h， 以70%的产率得到
  参考文献：
  名称：

  Photoactive Barbiturate Receptors:  An Ultimate Lock-and-Key System in Which the Key Unlocks the Lock

  摘要：

  Conditional photofragmentation is achieved with binary systems incorporating the isophthaloyl bis-aminopyridine barbiturate recognition motif and dithiane- or trithiane-based photolabile modules, which cleave only in the presence of an external sensitizer. The components of the host-guest molecular recognition pair were each outfitted with either the sensitizer or the photocleavable module. In these pairs, photoinduced fragmentation is contingent on a molecular recognition event, which brings the sensitizer into the immediate proximity of the photolabile latch.

  DOI：

  10.1021/ol0700153
• 作为产物：
  描述：

  diethyl 2-(2-bromoethyl)-2-methylmalonate 在 sodium hydride 、 cesium fluoride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 60.0h， 生成 4-[2-(5-methyl-2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-ethoxy]-benzaldehyde
  参考文献：
  名称：

  Photoactive Barbiturate Receptors:  An Ultimate Lock-and-Key System in Which the Key Unlocks the Lock

  摘要：

  Conditional photofragmentation is achieved with binary systems incorporating the isophthaloyl bis-aminopyridine barbiturate recognition motif and dithiane- or trithiane-based photolabile modules, which cleave only in the presence of an external sensitizer. The components of the host-guest molecular recognition pair were each outfitted with either the sensitizer or the photocleavable module. In these pairs, photoinduced fragmentation is contingent on a molecular recognition event, which brings the sensitizer into the immediate proximity of the photolabile latch.

  DOI：

  10.1021/ol0700153