4-(5-chloro-2-hydroxy-phenyl)-4-oxo-butyric acid ethyl ester | 100119-68-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(5-chloro-2-hydroxy-phenyl)-4-oxo-butyric acid ethyl ester
• 英文别名: 4-(5-Chlor-2-hydroxy-phenyl)-4-oxo-buttersaeure-aethylester；ethyl 4-(5-chloro-2-hydroxyphenyl)-4-oxobutanoate
• CAS: 100119-68-4
• 化学式: C₁₂H₁₃ClO₄
• 分子量: 256.686
• InChiKey: MGICMOGLGQYAQI-UHFFFAOYSA-N

物化性质

• 沸点：
  393.3±37.0 °C(Predicted)
• 密度：
  1.277±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(5-chloro-2-hydroxy-phenyl)-4-oxo-butyric acid ethyl ester 在 aluminum isopropoxide 、 异丙醇 作用下， 生成 5-(5-氯-2-甲氧基-苯基)-二氢-呋喃-2-酮
  参考文献：
  名称：

  Dalal et al., Journal of the Indian Chemical Society, 1958, vol. 35, p. 745,747

  摘要：

  DOI：
• 作为产物：
  描述：

  对氯苯酚 在 三氯化铝 作用下， 生成 4-(5-chloro-2-hydroxy-phenyl)-4-oxo-butyric acid ethyl ester
  参考文献：
  名称：

  Dalal et al., Journal of the Indian Chemical Society, 1958, vol. 35, p. 745,747

  摘要：

  DOI：

文献信息

• Methods of using piperazine derivatives
  申请人：Pfizer Inc

  公开号：US20040092529A1

  公开（公告）日：2004-05-13

  The present invention relates to compounds of the formula I 1 and the pharmaceutically acceptable forms thereof; wherein X, Y, a, b, c, d, R 1 , R 2 , R 3 , R 4 and R 5 are as defined herein. Moreover, the present invention is also directed at pharmaceutical compositions comprising a compound of the formula I and a pharmaceutically acceptable carrier. Furthermore, the present invention is directed at methods of using the herein described compounds and compositions for treating or preventing a disorder or condition that can be treated or prevented by antagonizing the CCR1 receptor in a mammal.

  本发明涉及公式I1的化合物及其药学上可接受的形式；其中X、Y、a、b、c、d、R1、R2、R3、R4和R5如本文所定义。此外，本发明还涉及包含公式I的化合物和药学上可接受的载体的药物组合物。此外，本发明还涉及使用本文所述的化合物和组合物治疗或预防哺乳动物中可通过拮抗CCR1受体治疗或预防的疾病或状况的方法。
• Novel piperazine derivatives
  申请人：——

  公开号：US20040034034A1

  公开（公告）日：2004-02-19

  The present invention relates to compounds of the formula I 1 and the pharmaceutically acceptable forms thereof; wherein X, Y, a, b, c, d, R 1 , R 2 , R 3 , R 4 and R 5 are as defined herein. Moreover, the present invention is also directed at pharmaceutical compositions comprising a compound of the formula I and a pharmaceutically acceptable carrier. Furthermore, the present invention is directed at methods of using the herein described compounds and compositions for treating or preventing a disorder or condition that can be treated or prevented by antagonizing the CCR1 receptor in a mammal.

  本发明涉及公式I1的化合物及其药学上可接受的形式；其中X、Y、a、b、c、d、R1、R2、R3、R4和R5的定义如本文所述。此外，本发明还涉及包含公式I的化合物和药学上可接受的载体的制药组合物。此外，本发明还涉及使用上述化合物和组合物治疗或预防哺乳动物中可以通过拮抗CCR1受体来治疗或预防的疾病或症状的方法。
• Piperazine derivatives
  申请人：——

  公开号：US07098212B2

  公开（公告）日：2006-08-29

  The present invention relates to compounds of the formula I and the pharmaceutically acceptable forms thereof; wherein X, Y, a, b, c, d, R1, R2, R3, R4 and R5 are as defined herein. Moreover, the present invention is also directed at pharmaceutical compositions comprising a compound of the formula I and a pharmaceutically acceptable carrier. Furthermore, the present invention is directed at methods of using the herein described compounds and compositions for treating or preventing a disorder or condition that can be treated or prevented by antagonizing the CCR1 receptor in a mammal.

  本发明涉及公式I及其药学上可接受的形式的化合物；其中X、Y、a、b、c、d、R1、R2、R3、R4和R5如本文所定义。此外，本发明还涉及包含公式I化合物和药学上可接受的载体的制药组合物。此外，本发明还涉及使用所述化合物和组合物治疗或预防哺乳动物中可通过拮抗CCR1受体治疗或预防的疾病或病症的方法。
• Piperazinyl CCR1 antagonists—optimization of human liver microsome stability
  作者：Matthew F. Brown、Kevin B. Bahnck、Laura C. Blumberg、William H. Brissette、Sara A. Burrell、James P. Driscoll、Flavia Fedeles、Michael B. Fisher、Robert S. Foti、Ronald P. Gladue、Aikomari Guzman-Martinez、Matthew M. Hayward、Paul D. Lira、Brett M. Lillie、Yi Lu、Greg D. Lundquist、Eric B. McElroy、Molly A. McGlynn、Timothy J. Paradis、Christopher S. Poss、James H. Roache、Andrei Shavnya、Richard M. Shepard、Kristen A. Trevena、Laurie A. Tylaska

  DOI：10.1016/j.bmcl.2007.03.037

  日期：2007.6

  The synthesis, biological activity, and pharmacokinetic profile of CCR1 antagonists are described. (C) 2007 Elsevier Ltd. All rights reserved.
• PIPERAZINE DERIVATIVES WITH CCR1 RECEPTOR ANTAGONIST ACTIVITY
  申请人：Pfizer Products Inc.

  公开号：EP1438298A1

  公开（公告）日：2004-07-21