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.
• Singh, Janak; Kim, Oak K.; Kissick, Thomas P., Organic Process Research and Development, 2000, vol. 4, # 6, p. 488 - 497
  作者：Singh, Janak、Kim, Oak K.、Kissick, Thomas P.、Natalie, Kenneth J.、Zhang, Bo、Crispino, Gerard A.、Springer, Dane M.、Wichtowski, John A.、Zhang, Yunhui、Goodrich, Jason、Ueda, Yasutsugu、Luh, Bing Y.、Burke, Brian D.、Brown, Matthew、Dutka, Anthony P.、Zheng, Bin、Hsieh, Dau-Ming、Humora, Michael J.、North, Jeffrey T.、Pullockaran, Anne J.、Livshits, Juliya、Swaminathan, Shankar、Gao, Zhinong、Schierling, Peter、Ermann, Peter、Perrone, Robert K.、Lai, Mei C.、Gougoutas, Jack Z.、DiMarco, John D.、Bronson, Joanne J.、Heikes, James E.、Grosso, John A.、Kronenthal, David R.、Denzel, Theodor W.、Mueller, Richard H.

  DOI：——

  日期：——