(2-(benzoyloxy)ethyl)dimethylammonium chloride | 5444-06-4

• 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: (2-(benzoyloxy)ethyl)dimethylammonium chloride
• 英文别名: 1-benzoyloxy-2-dimethylamino-ethane; hydrochloride；1-Benzoyloxy-2-dimethylamino-aethan; Hydrochlorid；2-(Dimethylamino)ethyl benzoate;hydrochloride
• CAS: 5444-06-4
• 化学式: C₁₁H₁₅NO₂*ClH
• 分子量: 229.707
• InChiKey: GBXYCVKRIQUGFY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.83
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (2-(benzoyloxy)ethyl)dimethylammonium chloride 生成 borane;2-(dimethylamino)ethyl benzoate
  参考文献：
  名称：

  SPIELVOGEL, BERNARD F.

  摘要：

  DOI：
• 作为产物：
  描述：

  二甲氨基氯乙烷盐酸 、 苯甲酸 在 potassium carbonate 作用下， 生成 (2-(benzoyloxy)ethyl)dimethylammonium chloride
  参考文献：
  名称：

  Physicochemical parameters involved in the lethal toxicity of N,N-[(dimethylamino)ethyl]-4-substituted benzoate hydrochlorides: a QSAR study

  摘要：

  A set of sixteen para-substituted N,N-[(dimethylamino)ethyl] benzoate hydrochlorides structurally related to procaine was synthesized. The apparent partition coefficients were determined by either shake-flask or HPLC methods and were taken as hydrophobic parameters. The IR stretching frequencies of the carbonyl group were determined in chloroform and taken as one of the electronic parameters. Additional physicochemical parameters were either taken from the literature: pi, sigma, T and R, MR4, or calculated: log P. The lethal potency was determined in the mouse via the LD50. In order to verify the nature and the relative contributions of the physicochemical parameters to lethal toxicity, QSAR equations were derived using regression analysis. A major contribution of hydrophobicity to ether with a smaller but still significant contribution of electronic or polar properties was found to a describe the toxicity within this set of compounds.

  DOI：

  10.1016/s0223-5234(97)81680-7

文献信息

• Spielvogel, Bernard F.; Ahmed, Fahim U.; McPhail, Andrew T., Inorganic Chemistry, 1986, vol. 25, # 24, p. 4395 - 4399
  作者：Spielvogel, Bernard F.、Ahmed, Fahim U.、McPhail, Andrew T.

  DOI：——

  日期：——
• OEZDEN, T., AKARA UENIV. ECZACILIK FAK. MECMUASI, 1983, 13, N 1-2, 111-129
  作者：OEZDEN, T.

  DOI：——

  日期：——
• SPIELVOGEL, BERNARD F.
  作者：SPIELVOGEL, BERNARD F.

  DOI：——

  日期：——
• Physicochemical parameters involved in the lethal toxicity of N,N-[(dimethylamino)ethyl]-4-substituted benzoate hydrochlorides: a QSAR study
  作者：AT do Amaral、AC Oliveira、R Neidlein、M Gallacci、L Caprara、Y Miyazaki

  DOI：10.1016/s0223-5234(97)81680-7

  日期：1997.5

  A set of sixteen para-substituted N,N-[(dimethylamino)ethyl] benzoate hydrochlorides structurally related to procaine was synthesized. The apparent partition coefficients were determined by either shake-flask or HPLC methods and were taken as hydrophobic parameters. The IR stretching frequencies of the carbonyl group were determined in chloroform and taken as one of the electronic parameters. Additional physicochemical parameters were either taken from the literature: pi, sigma, T and R, MR4, or calculated: log P. The lethal potency was determined in the mouse via the LD50. In order to verify the nature and the relative contributions of the physicochemical parameters to lethal toxicity, QSAR equations were derived using regression analysis. A major contribution of hydrophobicity to ether with a smaller but still significant contribution of electronic or polar properties was found to a describe the toxicity within this set of compounds.