3-Methylbutyl 3,5-diaminobenzoate | 1249949-53-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-Methylbutyl 3,5-diaminobenzoate
• CAS: 1249949-53-8
• 化学式: C₁₂H₁₈N₂O₂
• 分子量: 222.287
• InChiKey: WPCUKZCAAFIABC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  78.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-Methylbutyl 3,5-diaminobenzoate 、 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 以215 mg的产率得到diisopentyl 55,135-bis(((S)-1-butoxy-1-oxopropan-2-yl)carbamoyl)-3,7,11,15-tetraoxo-2,4,6,8,10,12,14,16-octaaza-1,5,9,13(1,3)-tetrabenzenacyclohexadecaphane-15,95-dicarboxylate
  参考文献：
  名称：

  One-Pot Formation of Aromatic Tetraurea Macrocycles

  摘要：

  Treating derivatives of m-phenylenediamine having different electron-richness and reactivities with triphosgene in the presence of triethylamine led to aromatic tetraurea rnacrocycles in high yields. Factors important for efficiently forming these macrocycles include the molar ratio (2:1) between the diamine and triphosgene, reaction temperature (-75 degrees C), and solvent (CH2Cl2). By controlling the order and rate for adding diamines, tetraurea macrocycles consisting of two different types of monomeric residues have also been obtained in high yields.

  DOI：

  10.1021/ol300684j
• 作为产物：
  描述：

  3,5-二硝基苯甲酸异戊酯 在 palladium 10% on activated carbon 、 氢气 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 40.0 ℃ 、4.0 Pa 条件下， 反应 6.0h， 以86.8%的产率得到3-Methylbutyl 3,5-diaminobenzoate
  参考文献：
  名称：

  One-Pot Formation of Aromatic Tetraurea Macrocycles

  摘要：

  Treating derivatives of m-phenylenediamine having different electron-richness and reactivities with triphosgene in the presence of triethylamine led to aromatic tetraurea rnacrocycles in high yields. Factors important for efficiently forming these macrocycles include the molar ratio (2:1) between the diamine and triphosgene, reaction temperature (-75 degrees C), and solvent (CH2Cl2). By controlling the order and rate for adding diamines, tetraurea macrocycles consisting of two different types of monomeric residues have also been obtained in high yields.

  DOI：

  10.1021/ol300684j