3-(氨基甲基)-苯甲酸乙基酯盐酸盐 | 91843-34-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-(氨基甲基)-苯甲酸乙基酯盐酸盐
• 英文名称: Ethyl 3-(aminomethyl)benzoate hydrochloride
• 英文别名: ethyl 3-(aminomethyl)benzoate;hydrochloride
• CAS: 91843-34-4
• 化学式: C10H14ClNO2
• mdl: MFCD16660252
• 分子量: 215.67
• InChiKey: ZCJPKKXXARXXCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.46
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  52.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P264,P280,P302+P352,P337+P313,P305+P351+P338,P362+P364,P332+P313
• 危险性描述：
  H315,H319

反应信息

• 作为反应物：
  描述：

  1-苯基-3-(4-吡啶基)-1H-吡唑-4-甲醛 、 3-(氨基甲基)-苯甲酸乙基酯盐酸盐 在 三乙酰氧基硼氢化钠 、 三乙胺 、 盐酸 作用下， 以 1,2-二氯乙烷 、 乙醚 、 乙醇 为溶剂， 以190 mg的产率得到
  参考文献：
  名称：

  N-SUBSTITUTED DERIVATIVES OF L-(L-PHENYL-3-ARYL)-LFF-PYRAZOL-4-YL)METHANAININE, METHOD FOR THEIR PRODUCTION AND THEIR APPLICATIONS

  摘要：

  The subject of the invention is N-substituted derivatives of l-(l-phenyl-3-aryl)-lH- pyrazol-4-yl)methanamine with the general formula 1, where ¥ represents CH or N, R1 represents hydrogen, R2 represents no substituent, R3 represents hydrogen, while R4 represents N -propylbenzamide, benzo [b]furan, dihydrobenzo [b] furan, methylenedioxybenzene, ethyl benzoate, or propyl benzoate, substituted accordingly, their method of production and application, and the method of obtaining and application of N- substituted derivatives of l-(l-phenyl-3-aryl)-IH-pyrazol-4-yl)methanamine with the general formula 1, where Y represents C, CH, or N, R1 represents hydrogen or a methyl group, R2 represents a methyl group or no substituent, R3 represents hydrogen or a methyl group, while R4 represents dimethylpyrazole, methylpyrazole, dimethylimidazo[l,2-a]pyrimidine, or isopropoxybenzene, substituted accordingly. The compounds that are the subject of the invention are obtained through reductive amination using borohydride derivatives aass the reducing agent, advantageously sodium triacetoxyborohydride, in the amount of 1.4 - 2.0 eq, amine in the amount of 1.0 - 1.1 eq, advantageously in slight excess, base, advantageously triethylamine in the amount of 1.0 - 1.1 eq (in the case of using amine in the form of hydrochloride), and the starting aldehyde. The reaction is conducted in a nonpolar solvent environment, advantageously dichloroethane at a concentration of about 0.1 M. The crude product is purified by column chromatography on silica gel using a methanol in dichloromethane mixture as the eluent, in concentration ranges from 2% to 5%. In order to obtain a solid form and improve the physicochemical parameters, the free bases are converted into hydrochloride form, and then crystallized from a polar solvent, advantageously ethanol or propanol.

  公开号：

  WO2024117922A1