methyl 2-(2,5-dichloro-4-hydroxyphenoxy)-2-methylpropanoate | 868702-14-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 2-(2,5-dichloro-4-hydroxyphenoxy)-2-methylpropanoate
• 英文别名: 2-(2,5-dichloro-4-hydroxy-phenoxy)-2-methyl-propionic acid methyl ester
• CAS: 868702-14-1
• 化学式: C₁₁H₁₂Cl₂O₄
• 分子量: 279.12
• InChiKey: ZRCIHDKGRVKYSV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  methyl 2-(2,5-dichloro-4-hydroxyphenoxy)-2-methylpropanoate 、 methanesulfonic acid 5-(4-trifluoromethoxy-phenyl)-pent-4-ynyl ester 以 乙腈 为溶剂， 反应 3.0h， 生成 2-{2,5-dichloro-4-[5-(4-trifluoromethoxy-phenyl)-pent-4-ynyloxy]-phenoxy}-2-methyl-propionic acid methyl ester
  参考文献：
  名称：

  Phenyl derivatives comprising an acetylene group

  摘要：

  这项发明涉及公式I的化合物：其中R5、R6和R7中的一个是氢，X1、X2、R1至R12、m、n和o的定义如描述中所述，以及其药学上可接受的盐和/或酯。此发明还涉及含有这种化合物的制药组合物，制备它们的方法以及它们用于调节PPARδ和/或PPARα激动剂引起的疾病的治疗和/或预防的用途。

  公开号：

  US20060004091A1
• 作为产物：
  描述：

  甲醇 、 benzoic acid 2,5-dichloro-4-(1-ethoxycarbonyl-1-methyl-ethoxy)-phenyl ester 在 sodium 、 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 4.08h， 以62%的产率得到methyl 2-(2,5-dichloro-4-hydroxyphenoxy)-2-methylpropanoate
  参考文献：
  名称：

  Pyrazole phenyl derivatives

  摘要：

  该发明涉及以下式I的化合物：其中R5、R6和R7中的一个是X1、X2、R1至R15和n如描述中所定义的，以及其药用可接受的盐和/或酯。该发明还涉及含有这些化合物的药物组合物，以及用于治疗和/或预防由PPAR δ和/或PPARα激动剂调节的疾病的用途的方法。

  公开号：

  US20050245589A1

文献信息

• Pyrazole Phenyl Derivatives
  申请人：Ackermann Jean

  公开号：US20100035953A1

  公开（公告）日：2010-02-11

  The invention relates to compounds of the formula I: wherein one of R 5 , R 6 and R 7 is and X 1 , X 2 , R 1 to R 15 and n are as defined in the description, and pharmaceutically acceptable salts and/or esters thereof. The invention further relates to pharmaceutical compositions containing such compounds, to a process for their preparation and to their use for the treatment and/or prevention of diseases which are modulated by PPAR δ and/or PPARα agonists.

  本发明涉及公式I的化合物：其中R5、R6和R7中的一个是氢，X1、X2、R1至R15和n如描述中所定义，并且其药学上可接受的盐和/或酯。本发明还涉及含有这种化合物的药物组合物，制备这种化合物的方法以及它们用于治疗和/或预防由PPARδ和/或PPARα激动剂调节的疾病的用途。
• PYRAZOLE PHENYL DERIVATIVES
  申请人：Ackermann Jean

  公开号：US20110237640A1

  公开（公告）日：2011-09-29

  The invention relates to compounds of the formula I: wherein one of R 5 , R 6 and R 7 is and X 1 , X 2 , R 1 to R 15 and n are as defined in the description, and pharmaceutically acceptable salts and/or esters thereof. The invention further relates to pharmaceutical compositions containing such compounds, to a process for their preparation and to their use for the treatment and/or prevention of diseases which are modulated by PPAR δ and/or PPARα agonists.

  本发明涉及公式I的化合物：其中R5、R6和R7中的一个是，X1、X2、R1至R15和n的定义如描述中所述，并且其药学上可接受的盐和/或酯。本发明还涉及含有这种化合物的制药组合物，它们的制备方法以及它们用于治疗和/或预防由PPAR δ和/或PPARα激动剂调节的疾病的用途。
• Quantification of the Ambident Electrophilicities of Halogen-Substituted Quinones
  作者：Xingwei Guo、Herbert Mayr

  DOI：10.1021/ja505613b

  日期：2014.8.13

  Kinetics and mechanisms of the reactions of p-quinone, 2,5-dichloro-p-quinone, 2,3,4,5-tetrachloro-p-quinone (chloranil), 2,3,4,5-tetrafluoro-p-quinone (fluoranil), and 3,4,5,6-tetrachloro-o-quinone with pi-nudeophiles (siloxyalkenes, enamines) and amines have been investigated. Products arising from nudeophilic attack at all conceivable sites, that is, at C and O of the carbonyl groups (pathways a, b) as well as at halogenated and nonhalogenated conjugate positions (pathways c, d), were observed. The partial rate constants for the C-attack pathways (a, c, d), which are derived from the photometrically determined second-order rate constants and the product ratios followed the linear free energy relationship log k (20 degrees C) = s(N)(E + (Mayr, H.; et al. J. Am. Chem. Soc. 2001, 123, 9500-9512). It was, therefore, possible to calculate the electrophilicity parameters E of the different positions of the quinones from log k (20 degrees C) and the N and s(N) parameters of the nucleophilic reaction partners, which have previously been derived from their reactions with benzhydrylium ions. Almost all rate constants for the C-attack pathways (a, c, d) were considerably larger than those calculated for the corresponding SET processes, indicating the operation of polar mechanisms. SET mechanisms may only account for the formation of the products formed via O-attack. With the E parameters determined in this work, it is now possible to predict rate constants for the reactions of these quinones with a large variety of nudeophiles and, thus, envisage unprecedented reactions of quinones.
• PYRAZOLE PHENYL DERIVATIVES AS PPAR ACTIVATORS
  申请人：F.HOFFMANN-LA ROCHE AG

  公开号：EP1742923A1

  公开（公告）日：2007-01-17
• PHENYL DERIVATIVES COMPRISING AN ACETYLENE GROUP
  申请人：F.HOFFMANN-LA ROCHE AG

  公开号：EP1765760A1

  公开（公告）日：2007-03-28