tert-butyl (E)-3-(2,4,5-trichlorophenyl)propenoate | 208512-51-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: tert-butyl (E)-3-(2,4,5-trichlorophenyl)propenoate
• 英文别名: Tert-Butyl (E)-3-(2,4,5-trichlorophenyl)acrylate；tert-butyl (E)-3-(2,4,5-trichlorophenyl)prop-2-enoate
• CAS: 208512-51-0
• 化学式: C₁₃H₁₃Cl₃O₂
• 分子量: 307.604
• InChiKey: DHMCDGIASNFWJS-SNAWJCMRSA-N

物化性质

• 沸点：
  387.9±42.0 °C(Predicted)
• 密度：
  1.304±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  tert-butyl (E)-3-(2,4,5-trichlorophenyl)propenoate 在 jones reagent 、 臭氧 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 1.0h， 生成 2,4,5-三氯苯甲酸
  参考文献：
  名称：

  Anti-MRSA cephems. Part 3

  摘要：

  Twenty-seven novel cephalosporin derivatives with activity against methicillin-resistant Staphylococcus aureus (MRSA) are described. The compounds contain novel acid moieties at C-7 that were synthesized using nucleophilic aromatic substitution reactions and Stille couplings. The most interesting compound (6) displayed an MIC90 against MRSA of 3.7 mug/mL, and an average PD50 of 3.9 mg/kg. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00335-8
• 作为产物：
  描述：

  2,4,5-三氯苯胺 在 盐酸 、 三苄胺 、 palladium diacetate 、 溶剂黄146 作用下， 反应 1.5h， 生成 tert-butyl (E)-3-(2,4,5-trichlorophenyl)propenoate
  参考文献：
  名称：

  Singh, Janak; Kim, Oak K.; Kissick, Thomas P., Organic Process Research and Development, 2000, vol. 4, # 6, p. 488 - 497

  摘要：

  DOI：

文献信息

• Inhibitors and their uses
  申请人：MEDICAL RESEARCH COUNCIL

  公开号：US11154519B2

  公开（公告）日：2021-10-26

  The present invention relates to inhibitors of PPP1 R15A and PPP1 R15B and their use in therapy, particularly in the treatment of a disease state alleviated by the inhibition of PPP1 R15A and PPP1 R15B, for example a disorder associated with accumulation of misfolded proteins or proteostatsis disorder. Compounds of the invention include compounds having the formula IA or a pharmaceutically acceptable salt thereof, wherein R1a, R3a, R5a, Xa and Ya are as defined herein.

  本发明涉及PPP1 R15A和PPP1 R15B的抑制剂及其在治疗中的用途，特别是在治疗通过抑制PPP1 R15A和PPP1 R15B而减轻的疾病状态中的用途，例如与错误折叠蛋白的积累或蛋白抑制紊乱有关的疾病。本发明的化合物包括具有式 IA 的化合物或其药学上可接受的盐，其中 R1a、R3a、R5a、Xa 和 Ya 如本文所定义。
• Anti-MRSA cephems. Part 2
  作者：Dane M. Springer、Bing-Yu Luh、Jason Goodrich、Joanne J. Bronson

  DOI：10.1016/s0968-0896(02)00336-x

  日期：2003.1

  Forty-five novel cephalosporin derivatives with activity against methicillin-resistant Staphylococcus aureus (MRSA) are described. The compounds contain novel cinnamic acid moieties at C-7 that were synthesized using a key Heck reaction followed by nucleophilic aromatic substitution reactions. The most active compound (41) displayed an MIC90 against MRSA of 1.0 mug/mL, and a PD50 of 0.8 mg/kg. Compound 14 was found to be very safe in a mouse model of acute toxicity. (C) 2002 Elsevier Science Ltd. All rights reserved.
• INHIBITORS AND THEIR USES
  申请人：United Kingdom Research and Innovation

  公开号：EP3280405B1

  公开（公告）日：2021-07-07
• [EN] INHIBITORS AND THEIR USES<br/>[FR] INHIBITEURS ET LEURS UTILISATIONS
  申请人：MEDICAL RES COUNCIL

  公开号：WO2016162689A1

  公开（公告）日：2016-10-13

  The present invention relates to inhibitors of PPP1 R15A and PPP1 R15B and their use in therapy, particularly in the treatment of a disease state alleviated by the inhibition of PPP1 R15A and PPP1 R15B, for example a disorder associated with accumulation of misfolded proteins or proteostatsis disorder. Compounds of the invention include compounds having the formula IA or a pharmaceutically acceptable salt thereof, wherein R1a, R3a, R5a, Xa and Yaare as defined herein.