(2,4,5-三氯苯基)乙酸酯 | 5393-75-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 中文名称: (2,4,5-三氯苯基)乙酸酯
• 中文别名: 2,4,5-三氯苯酚乙酯
• 英文名称: 2,4,5-trichlorophenyl acetate
• 英文别名: acetic acid-(2,4,5-trichloro-phenyl ester)；Essigsaeure-(2,4,5-trichlor-phenylester)；2.4.5-Trichlor-1-acetoxy-benzol；(2.4.5-Trichlor-phenyl)-acetat；2.4.5-Trichlor-phenylacetat；(2,4,5-trichlorophenyl) acetate
• CAS: 5393-75-9
• 化学式: C₈H₅Cl₃O₂
• mdl: MFCD00152914
• 分子量: 239.485
• InChiKey: IRMIPIZHLIHQST-UHFFFAOYSA-N

物化性质

• 保留指数：
  1481;1481;1511;1484.5

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2915390090

反应信息

• 作为反应物：
  描述：

  苏合香醇 、 (2,4,5-三氯苯基)乙酸酯 在 lipase Novozyme 435 作用下， 以 甲苯 为溶剂， 反应 3.0h， 以92%的产率得到(R)-1-phenethyl acetate
  参考文献：
  名称：

  低成本和易于获得的酸性树脂作为外消旋催化剂，可高效地动力学分解仲芳族醇

  摘要：

  以酸性树脂为外消旋催化剂，开发了一种新型高效的仲芳族醇动力学动力学拆分方法。酸性树脂CD8604被证明具有出色的外消旋活性和良好的生物相容性。当分别使用CD8604和复杂的酰基给体作为外消旋催化剂和酰基给体时，通过DKR工艺可获得对映体纯的芳族乙酸酯，且收率和ee值极佳。值得注意的是，该系统可以重复使用10次以上，而产量和ee值的损失很小。

  DOI：

  10.1016/j.tetlet.2010.02.152
• 作为产物：
  描述：

  乙酸酐 、 2,4,5-三氯苯酚 在 K5 作用下， 以 乙腈 为溶剂， 反应 3.0h， 以55%的产率得到(2,4,5-三氯苯基)乙酸酯
  参考文献：
  名称：

  Catalytic Acetylation of Alcohols and Phenols with Potassium Dodecatungstocobaltate Trihydrate

  摘要：

  Alcohols and phenols are converted to esters in a mild, clean, and efficient reaction with acetic anhydride in the presence of a catalytic amount of potassium dodecatungstocobaltate trihydrate (K5CoW12O40.3H(2)O).

  DOI：

  10.1007/s007060200010

文献信息

• Catalysis and inhibition of ester hydrolysis in the presence of resorcinarene hosts functionalized with dimethylamino groups
  作者：Giorgio Cevasco、Sergio Thea、Daniele Vigo、Andrew Williams、Flora Zaman

  DOI：10.1002/poc.1101

  日期：2006.10

  Complexation and catalysis of two calixresorcinarene (RES) derivatives with nucleophilic N,N-dimethylamino functions attached to their upper rims in the hydrolysis of carboxylate and sulfonate esters of 4-nitrophenol and 2,4-dinitrophenol have been investigated. Rate constants obey the complexation equation:

  在4-硝基苯酚和2,4-二硝基苯酚的羧酸酯和磺酸酯的水解过程中，研究了两种杯形异戊二烯（RES）衍生物的亲核N，N-二甲基氨基官能团的络合和催化作用。速率常数服从复杂方程：
• COMPOUNDS THAT INHIBIT HIF-1 ACTIVITY, THE METHOD FOR PREPARATION THEREOF AND THE PHARMACEUTICAL COMPOSITION CONTAINING THEM AS AN EFFECTIVE COMPONENT
  申请人：Lee Jung Joon

  公开号：US20090306078A1

  公开（公告）日：2009-12-10

  Disclosed herein are an HIF-1 inhibitor, a method for the preparation thereof, and a pharmaceutical composition comprising the same as an active ingredient. The HIF-1 inhibitor shows anticancer activity thanks to the inhibition activity against HIF-1, a transcription factor which plays an important role in the growth and metastasis of cancer, but not to general cytotoxicity. Thus, the HIF-inhibitor and a pharmaceutically acceptable salt thereof can be used as a therapeutic for various cancers such as liver cancer; stomach cancer and breast cancer. Also, the compound having inhibition activity against HIF-1 is useful in the treatment of diabetic retinopathy and arthritis, which are aggravated by HIF-1-mediated VEGF expression.

  本文披露了一种HIF-1抑制剂，其制备方法，以及包含其作为活性成分的药物组合物。该HIF-1抑制剂显示抗癌活性，这归功于其对HIF-1的抑制活性，HIF-1是一种在癌症生长和转移中起重要作用的转录因子，但不具有一般细胞毒性。因此，HIF抑制剂及其药用可接受的盐可用作治疗各种癌症，如肝癌、胃癌和乳腺癌的治疗药物。此外，具有对HIF-1抑制活性的化合物在治疗由HIF-1介导的VEGF表达加重的糖尿病视网膜病变和关节炎方面是有用的。
• Structure-reactivity correlations for reactions of substituted phenolate anions with acetate and formate esters
  作者：Dimitrios Stefanidis、Sayeon Cho、Sirano Dhe-Paganon、William P. Jencks

  DOI：10.1021/ja00058a006

  日期：1993.3

  substituted phenolate anions with m-nitrophenyl, p-nitrophenyl, and 3,4-dinitrophenyl formates follow nonlinear BrOnsted-type correlations that might be taken as evidence for a change in the rate-limiting step of a reaction that proceeds through a tetrahedral addition intermediate. However, the correlation actually represents two different BrOnsted lines that are defined by meta- and para-substituted phenolate

  取代苯酚阴离子与间硝基苯基、对硝基苯基和 3,4-二硝基苯基甲酸酯的反应遵循非线性 BrOnsted 型相关性，可以作为反应的限速步骤发生变化的证据。四面体加成中间体。然而，相关性实际上代表了两个不同的布朗斯特线，它们由间位和对位取代的苯酚阴离子以及间位和对位取代的邻氯苯酚阴离子定义。在 ΔpK=0 时，在每一类 BrOnsted 相关性中攻击和离开酚酸阴离子的 BrOnsted 斜率没有可检测的变化，这支持了乙酰基和甲酰基转移反应的协调机制
• Manufacture and use of a herbicide formulation
  申请人：——

  公开号：US20020107149A1

  公开（公告）日：2002-08-08

  The invention pertains to a method for manufacture and use of a herbicidal formulation of chlorinated carboxylic acid herbicides. A number of different solvents have been found useful in this application. Furthermore, the use of surfactants that act as solvents for the acid herbicides has been discovered. These formulations have shown superior herbicidal activity when compared to standard salt and ester forms.

  这项发明涉及一种制造和使用氯代羧酸除草剂配方的方法。在这个应用中发现了许多不同的溶剂是有用的。此外，还发现了作为酸性除草剂溶剂的表面活性剂的使用。与标准的盐和酯形式相比，这些配方显示出更优越的除草活性。
• POLYETHYLENE GLYCOLATED SUPEROXIDE DISMUTASE MIMETICS
  申请人：Salvemini Daniela

  公开号：US20080318917A1

  公开（公告）日：2008-12-25

  Compounds and methods for utilizing compounds comprising a superoxide dismutase mimetic covalently linked to polyethylene glycol. Methods are also provided for preparing a superoxide dismutase mimetic covalently linked to a polyethylene glycol, the methods comprising reacting an activated polyethylene glycol with a superoxide, dismutase mimetic, or alternatively, reacting a superoxide dismutase mimetic with an activated polyethylene glycol. A method is also provided for preventing or treating a disease or disorder in which superoxide anions are implicated, comprising administering to a subject in need thereof, a therapeutically effective amount of a compound comprising a superoxide dismutase mimetic covalently linked to a polyethylene glycol. Methods of determining the safety and efficacy of the compounds ere also provided. Methods for determining the safety and efficacy can include methods in lab animals and humans.

  化合物和利用化合物的方法，包括将超氧化物歧化酶类似物共价连接到聚乙二醇中。还提供了制备超氧化物歧化酶类似物共价连接到聚乙二醇的方法，其中包括将活化聚乙二醇与超氧化物歧化酶类似物反应，或者将超氧化物歧化酶类似物与活化聚乙二醇反应。还提供了一种方法，用于预防或治疗超氧阴离子参与的疾病或紊乱，包括向需要治疗的受体注射含有超氧化物歧化酶类似物共价连接到聚乙二醇的化合物的治疗有效剂量。还提供了确定化合物安全性和有效性的方法。确定安全性和有效性的方法可以包括在实验动物和人类中进行的方法。

表征谱图