3-苯氧基丙烷-1-胺盐酸 | 83708-39-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 3-苯氧基丙烷-1-胺盐酸
• 英文名称: 3-phenoxypropylamine hydrochloride
• 英文别名: 3-phenoxypropan-1-ammonium chloride；3-phenoxypropan-1-amine hydrogen chloride；3-Phenoxypropylazanium;chloride
• CAS: 83708-39-8
• 化学式: C₉H₁₃NO*ClH
• mdl: MFCD01325325
• 分子量: 187.669
• InChiKey: JTWGNQQRTPIYSJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.08
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  35.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-苯氧基丙烷-1-胺盐酸 在 potassium carbonate 、 三乙胺 、 potassium iodide 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 16.0h， 生成 1-(butyl(3-phenoxypropyl)amino)-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
  参考文献：
  名称：

  Design, synthesis and structure–activity relationships of new triazole derivatives containing N-substituted phenoxypropylamino side chains

  摘要：

  The incidence of invasive fungal infections and resistance to antifungal agents is increasing dramatically. It is highly desirable to develop novel azoles with improved biological profiles. The structure-activity relationship (SAR) of the N-substitutions was investigated in this study. In vitro antifungal activities revealed that sterically large groups were not favored for the N-substitutions. The removal of the N-substitutions had little effect on the antifungal activity. Two compounds with free amine group (i.e. 9a and 10a) showed excellent activity with broad antifungal spectrum. The SAR results were supported by molecular docking and the N-substitutions were found to be important for the conformation of the side chains. The SAR and binding mode of the azoles are useful for further lead optimization. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.04.013
• 作为产物：
  描述：

  3-苯氧基溴丙烷 在 sodium azide 、 三苯基膦 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 反应 17.0h， 生成 3-苯氧基丙烷-1-胺盐酸
  参考文献：
  名称：

  Design, synthesis and structure–activity relationships of new triazole derivatives containing N-substituted phenoxypropylamino side chains

  摘要：

  The incidence of invasive fungal infections and resistance to antifungal agents is increasing dramatically. It is highly desirable to develop novel azoles with improved biological profiles. The structure-activity relationship (SAR) of the N-substitutions was investigated in this study. In vitro antifungal activities revealed that sterically large groups were not favored for the N-substitutions. The removal of the N-substitutions had little effect on the antifungal activity. Two compounds with free amine group (i.e. 9a and 10a) showed excellent activity with broad antifungal spectrum. The SAR results were supported by molecular docking and the N-substitutions were found to be important for the conformation of the side chains. The SAR and binding mode of the azoles are useful for further lead optimization. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.04.013

文献信息

• [EN] N-SUBSTITUTED BENZIMIDAZOLYL C-KIT INHIBITORS<br/>[FR] INHIBITEURS D'UN ENSEMBLE DE BENZIMIDAZOLYLE C N SUBSTITUE
  申请人：OSI PHARM INC

  公开号：WO2005021531A1

  公开（公告）日：2005-03-10

  Compounds represented by Formula (I): or a pharmaceutically acceptable salt or N-oxide thereof, are useful in the treatment of cancer.

  公式（I）代表的化合物或其药用可接受的盐或N-氧化物，在癌症治疗中是有用的。
• Conformational Analysis and Binding Properties of a Cavity Containing Porphyrin Catalyst Provided with Urea Functions
  作者：Pilar Hidalgo Ramos、Pattama Saisaha、Johannes A. A. W. Elemans、Alan E. Rowan、Roeland J. M. Nolte

  DOI：10.1002/ejoc.201600627

  日期：2016.9

  Urea-functionalized porphyrin catalysts containing a cavity, which are used for the processive epoxidation of polymers, are thoroughly characterized and their binding properties and other supramolecular features disclosed. Intramolecular coordination of the urea side chains to the metal center of the porphyrin moiety is unveiled through NMR, IR, UV, and fluorescence spectroscopy studies. This intramolecular

  含有空腔的脲官能化卟啉催化剂，用于聚合物的持续环氧化，被彻底表征，并公开了它们的结合特性和其他超分子特征。通过核磁共振、红外、紫外和荧光光谱研究揭示了尿素侧链与卟啉部分金属中心的分子内配位。这种分子内配位对于以假轮烷方式促进催化作用是必不可少的，即通过防止使用过量庞大的轴向配体。目前的研究提供了有关如何以动态方式调节超分子系统催化活性的信息，这对于设计越来越有效的催化活性很有意义。
• [EN] PROCESS FOR SYNTHESIZING KETO-BENZOFURAN DERIVATIVES<br/>[FR] PROCEDE DE SYNTHESE DE DERIVES DE CETOBENZOFURANE
  申请人：SANOFI SA

  公开号：WO2012127173A1

  公开（公告）日：2012-09-27

  L'invention concerne un procédé de synthèse de dérivés benzofurane, en particulier de la dronédarone de formule (D), comprenant une étape d'acylation de Friedel et Crafts à partir d'un intermédiaire ester de sulfonamido-benzofurane.

  该发明涉及一种合成苯并呋喃衍生物的方法，特别是合成式（D）的多瑞纳酮，其中包括从磺酰胺基苯并呋喃中间体开始的费德尔-克拉夫特酰化步骤。
• [EN] METHOD FOR SYNTHESIZING KETOBENZOFURAN DERIVATIVES<br/>[FR] PROCEDE DE SYNTHESE DE DERIVES DE CETOBENZOFURANE
  申请人：SANOFI SA

  公开号：WO2012127174A1

  公开（公告）日：2012-09-27

  L'invention concerne un procédé de synthèse de dérivés benzofurane, en particulier de la dronédarone de formule (D), comprenant une réaction de réarrangement de Fries à partir d'un intermédiaire ester de sulfonamido-benzofurane.

  本发明涉及一种合成苯并呋喃衍生物的方法，特别是一种化合物D的氟苯基重排反应，其中包括从磺酰胺基苯并呋喃中间体开始的Fries重排反应。
• N-substituted benzimidazolyl c-Kit inhibitors
  申请人：Bolger Joshua

  公开号：US20060189629A1

  公开（公告）日：2006-08-24

  Compounds represented by Formula (I): or a pharmaceutically acceptable salt or N-oxide thereof, are useful in the treatment of cancer.

  由公式（I）表示的化合物或其药学上可接受的盐或N-氧化物，在癌症治疗中是有用的。