3-(2,5-二甲基苯氧基)-丙酸 | 4673-48-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-(2,5-二甲基苯氧基)-丙酸
• 中文别名: 3-(2,5-二甲基苯氧基)丙酸乙酯
• 英文名称: 3-(2,5-dimethyl-phenoxy)-propionic acid
• 英文别名: 3-(2,5-Dimethyl-phenoxy)-propionsaeure；1-(2-carboxyethoxy)-2,5-dimethylbenzene；β-(3,6-Dimethyl-phenoxy)-propionsaeure；3-(2,5-dimethylphenoxy)propanoic acid
• CAS: 4673-48-7
• 化学式: C₁₁H₁₄O₃
• mdl: MFCD03147282
• 分子量: 194.23
• InChiKey: KDGFRUATQLBSHZ-UHFFFAOYSA-N

物化性质

• 熔点：
  108-110 °C(Solv: water, 50% (7732-18-5); acetic acid (64-19-7))
• 沸点：
  306.4±27.0 °C(Predicted)
• 密度：
  1.118±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2918990090

反应信息

• 作为反应物：
  描述：

  3-(2,5-二甲基苯氧基)-丙酸 在 sodium hydroxide 、 potassium permanganate 、 硫酸 作用下， 生成 3-<2,5-Bis-methoxycarbonyl-phenoxy>-propionsaeure-methylester
  参考文献：
  名称：

  Lichtenberger,J.; Geyer,R., Bulletin de la Societe Chimique de France, 1963, p. 275 - 282

  摘要：

  DOI：
• 作为产物：
  描述：

  2,5-二甲基苯酚 在 盐酸 、 sodium 作用下， 生成 3-(2,5-二甲基苯氧基)-丙酸
  参考文献：
  名称：

  Schmidt rearrangement of chromanones

  摘要：

  Schmidt重排反应机理已经在将香豆酮转化为1,4-和1,5-苯并噁唑烷酮过程中进行了研究。在6、7或8位有取代基的情况下，只有电子效应起作用，导致仅形成1,4-苯并噁唑烷酮。当香豆酮的5位取代基增大时，立体效应开始发挥作用。现在呈现的结果支持产物形成的多条途径。核磁共振谱被用来区分异构体1,4-和1,5-苯并噁唑烷酮。已合成了几种新的香豆酮。

  DOI：

  10.1139/v68-554

文献信息

• 2-Imidazolinylamino heterocyclic compounds useful as alpha-2
  申请人：The Procter & Gamble Company

  公开号：US05965595A1

  公开（公告）日：1999-10-12

  The subject invention relates to compounds having the structure: ##STR1## wherein (a) n is an integer from 1 to about 3; (b) X and Y are each independently selected from O, S and CH.sub.2, with at least one of X and Y being O or S; (c) R is unsubstituted, straight or branched chain alkanyl or alkanoxy having from 1 to about 3 non-hydrogen atoms; and (d) R' is selected from hydrogen, methyl, cyano, and halo; pharmaceutical compositions containing such compounds; and the use of such compounds for preventing or treating of disorders modulated by alpha-2 adrenoceptors.

  本发明涉及具有以下结构的化合物：##STR1## 其中（a）n是1到约3之间的整数；（b）X和Y分别独立地选自O、S和CH.sub.2，其中至少一个是O或S；（c）R是未取代的、直链或支链烷基或烷氧基，具有1到约3个非氢原子；（d）R'选自氢、甲基、氰基和卤素；含有这种化合物的药物组合物；以及利用这种化合物预防或治疗受α-2肾上腺素受体调节的疾病。
• SYNTHESIS OF PROPYL PHENOXY ETHERS AND USE AS DELIVERY AGENTS
  申请人：Song Jianfeng

  公开号：US20100062970A1

  公开（公告）日：2010-03-11

  The present invention provides propyl phenoxy ether compounds and pharmaceutically acceptable salts thereof, compositions containing the same and one or more active agents, and methods of administering active agents with the same. The delivery agents of the present invention are well suited for forming non-covalent mixtures with active agents for oral, intracolonic, pulmonary, and other routes of administration to animals.

  本发明提供丙基苯氧基醚化合物及其药学上可接受的盐，含有该化合物和一种或多种活性剂的组合物，以及使用该化合物进行活性剂的给药方法。本发明的传递剂非常适合与口服、结肠内、肺部和其他动物给药途径的活性剂形成非共价混合物。
• CCL5 inhibitors
  申请人：AFECTA PHARMACEUTICALS, INC.

  公开号：US10940132B2

  公开（公告）日：2021-03-09

  Compounds, pharmaceutically acceptable salts, esters, prodrugs, and pharmaceutical compositions thereof are disclosed that are useful for inhibition of the biological activity of CCL5 on mammalian cells, as well as methods of treatment for diseases involving the increased biological activity of CCL5.

  所公开的化合物、药学上可接受的盐、酯、原药及其药物组合物有助于抑制 CCL5 在哺乳动物细胞上的生物活性，以及治疗涉及 CCL5 生物活性增加的疾病的方法。
• Lichtenberger,J. et al., Bulletin de la Societe Chimique de France, 1962, p. 997 - 1001
  作者：Lichtenberger,J. et al.

  DOI：——

  日期：——
• Synthesis, evaluation and in silico molecular modeling of pyrroyl-1,3,4-thiadiazole inhibitors of InhA
  作者：Shrinivas D. Joshi、Uttam A. More、Deepshikha Koli、Manoj S. Kulkarni、Mallikarjuna N. Nadagouda、Tejraj M. Aminabhavi

  DOI：10.1016/j.bioorg.2015.03.001

  日期：2015.4

  Enoyl acyl carrier protein reductase (ENR) is an essential type II fatty acid synthase (FAS-II) pathway enzyme that is an attractive target for designing novel antitubercular agents. Herein, we report sixty-eight novel pyrrolyl substituted aryloxy-1,3,4-thiadiazoles synthesized by three-step optimization processes. Three-dimensional quantitative structure-activity relationships (3D-QSAR) were established for pyrrolyl substituted aryloxy-1,3,4-thiadiazole series of InhA inhibitors using the comparative molecular field analysis (CoMFA). Docking analysis of the crystal structure of ENR performed by using Surflex-Dock in Sybyl-X 2.0 software indicates the occupation of pyrrolyl substituted aryloxy 1,3,4-thiadiazole into hydrophobic pocket of InhA enzyme. Based on docking and database alignment rules, two computational models were established to compare their statistical results. The analysis of 3D contour plots allowed us to investigate the effect of different substituent groups at different positions of the common scaffold. In vitro testing of ligands using biological assays substantiated the efficacy of ligands that were screened through in silico methods. (C) 2015 Elsevier Inc. All rights reserved.