1-乙氧基甲基-5-甲酰基-6-甲基尿嘧啶 | 922168-23-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 1-乙氧基甲基-5-甲酰基-6-甲基尿嘧啶
• 英文名称: 1-ethoxymethyl-5-formyl-6-methyluracil
• 英文别名: 1-(Ethoxymethyl)-6-methyl-2,4-dioxopyrimidine-5-carbaldehyde；1-(ethoxymethyl)-6-methyl-2,4-dioxopyrimidine-5-carbaldehyde
• CAS: 922168-23-8
• 化学式: C₉H₁₂N₂O₄
• 分子量: 212.205
• InChiKey: IHWCKUPDDSZMBH-UHFFFAOYSA-N

物化性质

• 密度：
  1.303±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  75.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-乙氧基甲基-5-甲酰基-6-甲基尿嘧啶 在 palladium on activated charcoal 三氟化硼乙醚 、 氢气 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 40.0h， 生成 5-[(5-carboxy-4-hexyl-3-methyl-1H-pyrrol-2-yl)-[1-(ethoxymethyl)-6-methyl-2,4-dioxopyrimidin-5-yl]methyl]-3-hexyl-4-methyl-1H-pyrrole-2-carboxylic acid
  参考文献：
  名称：

  Atropisomers of meso-Conjugated Uracyl Porphyrin Derivatives and Their Assembling Structures

  摘要：

  We have synthesized a 5,15 meso-substituted methyluracyl porphyrin derivative bearing 6-methyluracyl units directly at the meso positions. The atropisomerization was regulated by steric replusion between the methyl substituents. When the atropisomers were mixed with alkylated melamine as a complementary hydrogen-bonding unit, the hydrogen-bonded assemblies were analyzed by diffusion-ordered spectroscopy (DOSY) in solution, which clarified that the alpha alpha isomer formed a face-to-face dimer, whereas the alpha beta isomer took a zigzag structure.

  DOI：

  10.1021/ol062394q
• 作为产物：
  描述：

  6-甲基-2,4-二氧代-1,2,3,4-四氢-嘧啶-5-甲醛 、 氯甲基乙醚 在 氯磺酰异氰酸酯 、 N,O-双三甲硅基乙酰胺 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以30%的产率得到1-乙氧基甲基-5-甲酰基-6-甲基尿嘧啶
  参考文献：
  名称：

  Atropisomers of meso-Conjugated Uracyl Porphyrin Derivatives and Their Assembling Structures

  摘要：

  We have synthesized a 5,15 meso-substituted methyluracyl porphyrin derivative bearing 6-methyluracyl units directly at the meso positions. The atropisomerization was regulated by steric replusion between the methyl substituents. When the atropisomers were mixed with alkylated melamine as a complementary hydrogen-bonding unit, the hydrogen-bonded assemblies were analyzed by diffusion-ordered spectroscopy (DOSY) in solution, which clarified that the alpha alpha isomer formed a face-to-face dimer, whereas the alpha beta isomer took a zigzag structure.

  DOI：

  10.1021/ol062394q

文献信息

• Hierarchical organization of a robust porphyrin cage self-assembled by hydrogen bonds
  作者：Sunaina Singh、Amit Aggarwal、Christopher Farley、Brian A. Hageman、James D. Batteas、Charles Michael Drain

  DOI：10.1039/c1cc11553g

  日期：——

  appended with four rigid hydrogen bonding motifs on the meso positions were synthesized and self-assembled into a cofacial cage with four complementary bis(decyl)melamine units in dry solvents. The hydrocarbon chains on the melamine mediate the formation of nanofilms on surfaces as the solvent slowly evaporates.

  在中间位置附加有四个刚性氢键基序的卟啉被合成并自组装成具有四个互补双（癸基）三聚氰胺单元在干燥溶剂中的共面笼。随着溶剂缓慢蒸发，三聚氰胺上的烃链介导了表面纳米膜的形成。
• Atropisomers of <i>meso</i>-Conjugated Uracyl Porphyrin Derivatives and Their Assembling Structures
  作者：Satoshi Arai、Daisuke Niwa、Hiroyuki Nishide、Shinji Takeoka

  DOI：10.1021/ol062394q

  日期：2007.1.1

  We have synthesized a 5,15 meso-substituted methyluracyl porphyrin derivative bearing 6-methyluracyl units directly at the meso positions. The atropisomerization was regulated by steric replusion between the methyl substituents. When the atropisomers were mixed with alkylated melamine as a complementary hydrogen-bonding unit, the hydrogen-bonded assemblies were analyzed by diffusion-ordered spectroscopy (DOSY) in solution, which clarified that the alpha alpha isomer formed a face-to-face dimer, whereas the alpha beta isomer took a zigzag structure.