2-(2-Isocyanatoethoxy)propane | 1354007-15-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-(2-Isocyanatoethoxy)propane
• CAS: 1354007-15-0
• 化学式: C₆H₁₁NO₂
• 分子量: 129.159
• InChiKey: CGFCVQPSTWJJQA-UHFFFAOYSA-N

物化性质

• 沸点：
  147.6±23.0 °C(Predicted)
• 密度：
  0.95±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  38.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(2-Isocyanatoethoxy)propane 、 金刚烷胺 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以87%的产率得到1-(1-adamantyl)-3-(2-isopropoxyethyl)urea
  参考文献：
  名称：

  The structure–activity relationship of urea derivatives as anti-tuberculosis agents

  摘要：

  The treatment of tuberculosis is becoming more difficult due to the ever increasing prevalence of drug resistance. Thus, it is imperative that novel anti-tuberculosis agents, with unique mechanisms of action, be discovered and developed. The direct anti-tubercular testing of a small compound library led to discovery of adamantyl urea hit compound 1. In this study, the hit was followed up through the synthesis of an optimization library. This library was generated by systematically replacing each section of the molecule with a similar moiety until a clear structure-activity relationship was obtained with respect to antitubercular activity. The best compounds in this series contained a 1-adamantyl-3-phenyl urea core and had potent activity against Mycobacterium tuberculosis plus an acceptable therapeutic index. It was noted that the compounds identified and the pharmacophore developed is consistent with inhibitors of epoxide hydrolase family of enzymes. Consequently, the compounds were tested for inhibition of representative epoxide hydrolases: M. tuberculosis EphB and EphE; and human soluble epoxide hydrolase. Many of the optimized inhibitors showed both potent EphB and EphE inhibition suggesting the antitubercular activity is through inhibition of multiple epoxide hydrolase enzymes. The inhibitors also showed potent inhibition of humans soluble epoxide hydrolase, but limited cytotoxicity suggesting that future studies must be towards increasing the selectivity of epoxide hydrolase inhibition towards the M. tuberculosis enzymes. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.07.034

文献信息

• Poly (Vinyl Alcohol) Polymers, Uses and Preparation Thereof
  申请人：Zhu Julian Xiao-Xia

  公开号：US20100038297A1

  公开（公告）日：2010-02-18

  There are provided poly(vinyl alcohol) polymers and copolymers containing vinyl alcohol or vinyl acetate and derivatives thereof such as poly(ethylene glycol)-grafted poly(vinyl alcohol) polymers or polyether-grafted poly(vinyl alcohol) polymers. These polymers can contain various functional groups. Such polymers can be use as polymer matrix or solid support for various chemical substrates such as organic substrates and reagents. Cross-linked poly(vinyl alcohol) polymers and copolymers are also provided. Methods for preparing such polymers as well as several of their uses are also included.

  提供了含有乙烯醇或乙酸乙烯酯及其衍生物的聚乙烯醇聚合物和共聚物，例如聚乙二醇接枝的聚乙烯醇聚合物或聚醚接枝的聚乙烯醇聚合物。这些聚合物可以含有各种功能基团。这些聚合物可以用作各种化学底物（如有机底物和试剂）的聚合物基质或固体支撑。还提供了交联聚乙烯醇聚合物和共聚物。还包括制备这些聚合物的方法以及它们的几种用途。
• US8198364B2
  申请人：——

  公开号：US8198364B2

  公开（公告）日：2012-06-12
• The structure–activity relationship of urea derivatives as anti-tuberculosis agents
  作者：Joshua R. Brown、Elton J. North、Julian G. Hurdle、Christophe Morisseau、Jerrod S. Scarborough、Dianqing Sun、Jana Korduláková、Michael S. Scherman、Victoria Jones、Anna Grzegorzewicz、Rebecca M. Crew、Mary Jackson、Michael R. McNeil、Richard E. Lee

  DOI：10.1016/j.bmc.2011.07.034

  日期：2011.9

  The treatment of tuberculosis is becoming more difficult due to the ever increasing prevalence of drug resistance. Thus, it is imperative that novel anti-tuberculosis agents, with unique mechanisms of action, be discovered and developed. The direct anti-tubercular testing of a small compound library led to discovery of adamantyl urea hit compound 1. In this study, the hit was followed up through the synthesis of an optimization library. This library was generated by systematically replacing each section of the molecule with a similar moiety until a clear structure-activity relationship was obtained with respect to antitubercular activity. The best compounds in this series contained a 1-adamantyl-3-phenyl urea core and had potent activity against Mycobacterium tuberculosis plus an acceptable therapeutic index. It was noted that the compounds identified and the pharmacophore developed is consistent with inhibitors of epoxide hydrolase family of enzymes. Consequently, the compounds were tested for inhibition of representative epoxide hydrolases: M. tuberculosis EphB and EphE; and human soluble epoxide hydrolase. Many of the optimized inhibitors showed both potent EphB and EphE inhibition suggesting the antitubercular activity is through inhibition of multiple epoxide hydrolase enzymes. The inhibitors also showed potent inhibition of humans soluble epoxide hydrolase, but limited cytotoxicity suggesting that future studies must be towards increasing the selectivity of epoxide hydrolase inhibition towards the M. tuberculosis enzymes. (C) 2011 Elsevier Ltd. All rights reserved.