N-(1H-benzoimidazol-2-ylmethyl)-N-ethylamine dihydrochloride | 83549-11-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: N-(1H-benzoimidazol-2-ylmethyl)-N-ethylamine dihydrochloride
• 英文别名: 2-(ethylaminomethyl)-1H-benzimidazole dihydrochloride；ethyl-(1H-benzimidazol-2-ylmethyl)-amine; dihydrochloride；Aethyl-(1H-benzimidazol-2-ylmethyl)-amin; Dihydrochlorid
• CAS: 83549-11-5；92809-97-7
• 化学式: C₁₀H₁₃N₃*2ClH
• 分子量: 248.155
• InChiKey: PBILCQPQCDSTBE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.09
• 重原子数：
  14.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  40.71
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  N-(1H-benzoimidazol-2-ylmethyl)-N-ethylamine dihydrochloride 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 0.83h， 生成 5-Ethyl-4a-nitro-5,6-dihydro-4aH-1,3,5,7,11b-pentaaza-benzo[c]fluorene-2,4-dione
  参考文献：
  名称：

  Substituted benzimidazo[2,1 -h]pteridine-2,4-diones

  摘要：

  DOI：

  10.1007/bf01120971
• 作为产物：
  描述：

  N-(1H-苯并[d]咪唑-2-基甲基)-乙酰胺 在 sodium tetrahydroborate 、 三氟乙酸 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以28%的产率得到N-(1H-benzoimidazol-2-ylmethyl)-N-ethylamine dihydrochloride
  参考文献：
  名称：

  Benzimidazole, Benzoxazole and Benzothiazole Derivatives as 5HT2B Receptor Ligands. Synthesis and Preliminary Pharmacological Evaluation

  摘要：

  2-Phenethylbenzimidazole, 2-phenethylbenzoxazole and 2phenethylbenzothiazole derivatives were synthesized to explore the structural features of the serotonin 5-HT2B receptor antagonists. Those molecules were designed to recognize the 5-HT2B receptor and to discriminate it from the 5-HT2A and 5-HT2C subtypes. All compounds were characterized by binding affinity determination for 5-HT2A and 5-HT2C subtypes and antagonistic activity for 5-HT2B receptor in rat stomach fundus. None of the new compounds showed affinity for 5-HT2A and 5-HT2C subtypes, but some of them displayed antagonistic activity in rat stomach fundus at micromolar concentrations.

  DOI：

  10.1007/s00044-005-0125-z

文献信息

• Trichloro[(1H-benzimidazol-2-ylmethyl)(ethyl)ammonium-N3]cobalt(II)
  作者：J. A. Cooley、P. Kamaras、M. Rapta、G. B. Jameson

  DOI：10.1107/s0108270195003349

  日期：1995.9.15

  The title compound, [CoCl3(C10H14N3)], has slightly distorted tetrahedral geometry with monodentate coordination of the protonated ligand. The three Co-Cl distances are 2.2665 (7), 2.2615 (9) and 2.2712(10)Angstrom. The Co-N distance is 2.029(2)Angstrom. Antiparallel pairwise packing of molecules allows effective hydrogen bonding of the chloro ligands with both the benzimidazole N [3.439 (2) and 3.699 (2) Angstrom] and ammonium N [3.220(2) and 3.240(2)Angstrom] atoms. The respective Cl ... H separations are 2.76, 2.90, 2.29 and 2.47 Angstrom.