[4-(3-aminopropoxy)benzyl]-(6-phenoxybenzothiazol-2-yl)amine hydrochloride | 1163713-43-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [4-(3-aminopropoxy)benzyl]-(6-phenoxybenzothiazol-2-yl)amine hydrochloride
• CAS: 1163713-43-6
• 化学式: C₂₃H₂₃N₃O₂S*ClH
• 分子量: 441.981
• InChiKey: HQVKGCIBYVUGFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.85
• 重原子数：
  30.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  69.4
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  N,N'-bis( tert-butoxycarbonyl)-1H-pyrazole-1-carboxamidine 、 [4-(3-aminopropoxy)benzyl]-(6-phenoxybenzothiazol-2-yl)amine hydrochloride 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以37%的产率得到N-(3-{4-[(6-phenoxybenzothiazol-2-ylamino)methyl]phenoxy}propyl)-N',N''-bis(carbamic acid tert-butyl ester)guanidine
  参考文献：
  名称：

  Low molecular weight non-peptide mimics of ω-conotoxin GVIA

  摘要：

  We report the synthesis and biological activity of a low molecular weight non-peptidic mimic of the analgesic peptide omega-conotoxin GVIA. The molecular weight of this compound presents a reduction by 193 g/mol compared to a previously reported lead. This compound exhibits an EC50 of 5.8 mu M and is accessible in only six synthetic steps compared to the original lead (13 steps). We also report several improvements to the original synthetic route. Crown Copyright (C) 2009 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.130
• 作为产物：
  描述：

  tert-butyl (3-(4-(((6-phenoxybenzothiazol-2-yl)amino)methyl)phenoxy)propyl)carbamate 在 盐酸 作用下， 以 乙醇 为溶剂， 生成 [4-(3-aminopropoxy)benzyl]-(6-phenoxybenzothiazol-2-yl)amine hydrochloride
  参考文献：
  名称：

  Low molecular weight non-peptide mimics of ω-conotoxin GVIA

  摘要：

  We report the synthesis and biological activity of a low molecular weight non-peptidic mimic of the analgesic peptide omega-conotoxin GVIA. The molecular weight of this compound presents a reduction by 193 g/mol compared to a previously reported lead. This compound exhibits an EC50 of 5.8 mu M and is accessible in only six synthetic steps compared to the original lead (13 steps). We also report several improvements to the original synthetic route. Crown Copyright (C) 2009 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.130