(2,3,5-trimethylphenoxy)acetic acid | 74592-71-5

• 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: (2,3,5-trimethylphenoxy)acetic acid
• 英文别名: (2,3,5-trimethyl-phenoxy)-acetic acid；(2,3,5-Trimethyl-phenoxy)-essigsaeure；O-(2.3.5-Trimethyl-phenyl)-glykolsaeure；2-(2,3,5-trimethylphenoxy)acetic acid
• CAS: 74592-71-5
• 化学式: C₁₁H₁₄O₃
• mdl: MFCD02666050
• 分子量: 194.23
• InChiKey: KNRBIDSSNNIVDN-UHFFFAOYSA-N

物化性质

• 熔点：
  125 °C
• 沸点：
  333.9±37.0 °C(Predicted)
• 密度：
  1.120±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  14
• 可旋转键数：
  3
• 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：

  (2,3,5-trimethylphenoxy)acetic acid 以 正己烷 为溶剂， 以obtained in Reference Example 158的产率得到4,6,7-trimethyl-1-benzofuran-3(2H)-one
  参考文献：
  名称：

  Cannabinoid receptor modulator

  摘要：

  一种含有化合物Formula(I0)的大麻素受体调节剂，其中，X是氧原子等，R0是可选取代的酰基氨基团，环A0是苯环，除R0外还可能有取代基，环B是可选取代的五元杂环，或其盐或前药。

  公开号：

  US20080021087A1
• 作为产物：
  描述：

  2,3,5-三甲基苯酚 、 氯乙酸 在 sodium hydroxide 作用下， 生成 (2,3,5-trimethylphenoxy)acetic acid
  参考文献：
  名称：

  Action of Pyridine and Iodine upon Two o-Phenolic-1,4-diketones: 4,6,7-Trimethylcoumarandione and its 5-Hydroxy Derivative

  摘要：

  DOI：

  10.1021/ja01153a078

文献信息

• Benzofuran derivatives
  申请人：Tsukamoto Tetsuya

  公开号：US20100234357A1

  公开（公告）日：2010-09-16

  The present invention provides a compound represented by the following formula (I): wherein: Ring A represents an optionally substituted piperazine ring, an optionally substituted morpholine ring, or an optionally substituted homopiperazine ring; R 1 and R 2 are the same or different from each other, and represent a hydrogen atom or optionally substituted lower alkyl; R 3 and R 4 are the same or different from each other, and represent a hydrogen atom or halogenated or non-halogenated lower alkyl; R 5 to R 7 are the same or different from each other, and represent a hydrogen atom, hydroxy, optionally substituted lower alkyl, optionally substituted lower alkenyl, optionally substituted lower alkoxy, optionally substituted cycloalkyl, optionally substituted aryl, an optionally substituted aromatic heterocyclic ring, optionally substituted amino, or acyl; and represents a single bond or double bond, or a salt thereof.

  本发明提供了一种由以下式（I）表示的化合物： 其中： 环A代表可选择地取代的哌嗪环、可选择地取代的吗啉环或可选择地取代的同环丙二胺环； R1和R2彼此相同或不同，代表氢原子或可选择地取代的较低烷基； R3和R4彼此相同或不同，代表氢原子或卤代或非卤代的较低烷基； R5到R7彼此相同或不同，代表氢原子、羟基、可选择地取代的较低烷基、可选择地取代的较低烯基、可选择地取代的较低烷氧基、可选择地取代的环烷基、可选择地取代的芳基、可选择地取代的芳香杂环、可选择地取代的氨基或酰基；和 代表单键或双键，或其盐。
• Design, synthesis, and testing of potential antisickling agents. 4. Structure-activity relationships of benzyloxy and phenoxy acids
  作者：D. J. Abraham、P. E. Kennedy、A. S. Mehanna、D. C. Patwa、F. L. Williams

  DOI：10.1021/jm00374a006

  日期：1984.8

  small molecules, benzyloxy and phenoxy acids, as potent inhibitors of hemoglobin S (HbS) gelation. Structural modifications with a large number of each class confirm our earlier work that the highest activity is observed with compounds that contain dihalogenated aromatic rings with attached polar side chains. We have also found a halogenated aromatic malonic acid derivative to be quite active. Compounds

  在本文中，我们进一步确立了两类小分子，即苄氧基和苯氧基酸的活性，它们是血红蛋白S（HbS）凝胶化的有效抑制剂。每个类别都有大量结构修饰，这证实了我们较早的工作，即发现含有带有连接的极性侧链的二卤代芳环的化合物具有最高的活性。我们还发现卤代芳族丙二酸衍生物非常活泼。将本文报道的化合物与我们实验室研究的其他抗胶凝剂进行了比较。关于四种衍生物的抗胶凝活性和结合位点及其对血红蛋白（Hb）功能的变构机制的影响进行了评论。
• GHRH analogs
  申请人：The Administrators of The Tulane Educational Fund

  公开号：EP0413839A1

  公开（公告）日：1991-02-27

  There is provided a novel series of synthetic GHRH analog peptides which are extremely potent in stimulating the release of pituitary GH in animals, including humans, which are resistant to enzymatic degradation in the body in view of the provision of the omega-guanidino lower alkyl group at the terminal 28-position of the peptide.

  提供了一系列新型合成GHRH类似肽，这些肽在动物体内，包括人体内，极具激发垂体生长激素释放的强效能力，这是因为在肽的末端28位置提供了omega-胍基较低烷基基团，使其具有抗酶降解的特性。
• Cannabinoid receptor modulator
  申请人：Ohkawa Shigenori

  公开号：US20090023800A1

  公开（公告）日：2009-01-22

  A cannabinoid receptor modulator containing a compound represented by Formula (I 0 ) wherein, X is an oxygen atom, etc., R 0 is an optionally substituted acylamino group, ring A 0 is a benzene ring which may further have a substituent in addition to R 0 , and ring B is an optionally substituted 5-membered heterocycle, or a salt thereof or a prodrug thereof.

  一种大麻素受体调节剂，包含由公式（I0）表示的化合物，其中X是氧原子等，R0是可选取代的酰胺基团，环A0是苯环，除R0外还可以进一步具有取代基，环B是可选取代的5成员杂环，或其盐或前药。
• BENZOFURAN DERIVATIVES
  申请人：Tsukamoto Tetsuya

  公开号：US20120046277A1

  公开（公告）日：2012-02-23

  The present invention provides a compound represented by the following formula (I): wherein: Ring A represents an optionally substituted piperazine ring, an optionally substituted morpholine ring, or an optionally substituted bromopiperazine ring; R 1 and R 2 are the same or different from each other, and represent a hydrogen atom or optionally substituted lower alkyl; R 3 and R 4 are the same or different from each other, and represent a hydrogen atom or halogenated or non-halogenated lower alkyl; R 3 to R 7 are the same or different from each other, and represent a hydrogen atom, hydroxy, optionally substituted lower alkyl, optionally substituted lower alkenyl, optionally substituted lower alkoxy, optionally substituted cycloakyl, optionally substituted aryl, an optionally substituted aromatic heterocyclic ring, optionally substituted amino, or acyl; and represents a single bond or double bond, wherein R 2 and R 3 do not exist when carbon atoms respectively adjacent to R 2 : and R 3 form a double bond, and there is no case where all of R 1 to R 7 are hydrogen atoms, and R 1 and R 2 ; may form a ring together with an adjacent carbon atom; or a salt thereof.

  本发明提供了以下式(I)所表示的化合物：其中：环A表示可选取代的哌嗪环、可选取代的吗啡环或可选取代的溴代哌嗪环；R1和R2相同或不同，表示氢原子或可选取代的较低烷基；R3和R4相同或不同，表示氢原子或卤代或非卤代的较低烷基；R3到R7相同或不同，表示氢原子、羟基、可选取代的较低烷基、可选取代的较低烯基、可选取代的较低烷氧基、可选取代的环烷基、可选取代的芳基、可选取代的芳香族杂环环、可选取代的氨基或酰基；表示单键或双键，其中当R2和R3分别相邻的碳原子形成双键时，R2和R3不存在，且不存在R1到R7全为氢原子的情况，R1和R2可以与相邻碳原子共同形成环；或其盐。