ethyl 3,5-bis(dimethylamino)benzoate | 1260507-92-3

• 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: ethyl 3,5-bis(dimethylamino)benzoate
• 英文别名: 3,5-(N,N,N',N'-tetramethyl)diamino ethyl benzoate；Ethyl 3,5-bis(dimethylamino)benzoate
• CAS: 1260507-92-3
• 化学式: C₁₃H₂₀N₂O₂
• 分子量: 236.314
• InChiKey: VQNUUVKRTWTFPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.0
• 重原子数：
  17.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  32.78
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ethyl 3,5-bis(dimethylamino)benzoate 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 、 mineral oil 为溶剂， 以46%的产率得到3,5-bis(dimethylamino)benzyl alcohol
  参考文献：
  名称：

  Photochemical Heterolysis of 3,5-Bis(dimethylamino)benzyl Alcohols and Esters: Generation of a Benzyl Cation with a Low-Energy Triplet State

  摘要：

  An earlier computational study (CASPT2/pVDZ) by Winter et al. predicts the 3,5-bis(dimethylamino)benzyl cation to have nearly degenerate singlet and triplet states. Through product studies it is demonstrated that photolysis of 3,5-bis(dimethylamino)benzyl alcohol and its corresponding acetate and phenylacetate esters in alcoholic solvents produces a solvent incorporated adduct, 3,5-bis(dimethylamino)benzyl ethers, and 3,5-bis(dimethylamino)toluene.

  DOI：

  10.1021/ol102606m
• 作为产物：
  描述：

  聚合甲醛 、 3,5-二氨基苯甲酸乙酯 在 硫酸 、 sodium tetrahydroborate 作用下， 以 水 、 四氢呋喃 为溶剂， 以60%的产率得到ethyl 3,5-bis(dimethylamino)benzoate
  参考文献：
  名称：

  Photochemical Heterolysis of 3,5-Bis(dimethylamino)benzyl Alcohols and Esters: Generation of a Benzyl Cation with a Low-Energy Triplet State

  摘要：

  An earlier computational study (CASPT2/pVDZ) by Winter et al. predicts the 3,5-bis(dimethylamino)benzyl cation to have nearly degenerate singlet and triplet states. Through product studies it is demonstrated that photolysis of 3,5-bis(dimethylamino)benzyl alcohol and its corresponding acetate and phenylacetate esters in alcoholic solvents produces a solvent incorporated adduct, 3,5-bis(dimethylamino)benzyl ethers, and 3,5-bis(dimethylamino)toluene.

  DOI：

  10.1021/ol102606m