methyl 3-chloro-2-methylphenoxyacetate | 57296-57-8

• 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 3-chloro-2-methylphenoxyacetate
• 英文别名: methyl-(2-methyl-3-chlorophenoxy)acetate；Methyl (2-methyl-3-chlorophenoxy)acetate；methyl 2-(3-chloro-2-methylphenoxy)acetate
• CAS: 57296-57-8
• 化学式: C₁₀H₁₁ClO₃
• 分子量: 214.649
• InChiKey: YGHAAGVMMIOPIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  methyl 3-chloro-2-methylphenoxyacetate 在 氢氧化钾 、 三氯化铝 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 23.5h， 生成 <(7'-chloro-1',3'-dihydro-6'-methyl-1',3'-dioxospiroinden>-5'-yl)oxy>acetic acid
  参考文献：
  名称：

  （酰基芳氧基）乙酸利尿剂。5。[（2-烷基-和2，2-二取代-1，3-二氧代-5-茚满基）氧基]乙酸。

  摘要：

  对强尿酸利尿剂茚三酮（MK-196）的化学研究促使合成了一系列3-氧代衍生物，即茚满-1,3-二酮。通常，与母体1-氧代化合物相比，1,3-二酮的两种药理学参数（尿尿尿和利尿）的意义均较差。

  DOI：

  10.1021/jm00373a005
• 作为产物：
  描述：

  3-氯-2-甲基苯酚 、 溴乙酸甲酯 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 5.0h， 以90%的产率得到methyl 3-chloro-2-methylphenoxyacetate
  参考文献：
  名称：

  Biological Monitoring of 2,4,5-Trichlorophenol (I):  Preparation of Antibodies and Development of an Immunoassay Using Theoretical Models

  摘要：

  Antibodies against 2,4,5-trichlorophenol have been prepared after theoretical and molecular modeling chemical studies of three potential immunizing haptens with the aim to find out the one mimicking best the target analyte. Competitive direct and indirect ELISAs have been developed after screening a battery of haptenized enzyme tracers and coating antigens, respectively. The relation between the degree of heterology of the competitor and the resulting immunoassay detectability has been investigated according to the electronic similarities of the competitor haptens with the target analyte taking in consideration their pK(a) values. These studies have been performed using theoretical and molecular modeling tools to find out their electronic distribution at their minimum energetic levels. The results suggest that the competitors should have a high homology to produced assays with good detectability values. On the other hand detectability improves when lowering the hapten density of the competitors. An indirect competitive ELISA has been finally selected for further investigation. The immunoassay has an IC50 value of 0.6 mug L-1 and a limit of detection of 0.084 mug L-1. The selectivity of the assay is high in relation to other chlorophenols frequently present in real samples. In contrast, the brominated analogues may also be recognized with this assay.

  DOI：

  10.1021/tx025555h

文献信息

• Pharmaceutical compositions and method of treatment employing
  申请人：Merck & Co., Inc.

  公开号：US03966966A1

  公开（公告）日：1976-06-29

  [1,3-Dioxo-2-substituted and 2,2-disubstituted-indanyloxy(or thio)]alkanoic acids and their salts, esters and amides are disclosed. The products display a dual pharmaceutical utility in that they exhibit diuretic, saluretic and uricosuric activity. The acid products are prepared by treating a (2- or 2,2-di)substituted-6-hydroxy-(or mercapto)-1,3-indanedione with a haloalkanoic acid or ester thereof and if the ester is employed hydrolyzing the ester.

  本发明公开了1,3-二氧代-2-取代和2,2-二取代吲哚氧（或硫）基]脂肪酸及其盐、酯和酰胺。这些产物具有双重药用功能，表现出利尿、盐利和尿酸排泄活性。酸性产物是通过将（2-或2,2-二）取代的6-羟基（或巯基）-1,3-吲哚二酮与卤代烷基酸或其酯处理而制备的，如果使用酯，则需要水解酯。
• [1,3-Dioxo-2-substituted and 2,2-disubstituted- indanyloxy (or thio]
  申请人：Merck & Co., Inc.

  公开号：US03976681A1

  公开（公告）日：1976-08-24

  [1,3-Dioxo-2-substituted and 2,2-disubstituted-indanyloxy(or thio)]alkanoic acids and their salts, esters and amides are disclosed. The products display a dual pharmaceutical utility in that they exhibit diuretic, saluretic and uricosuric activity. The acid products are prepared by treating a (2,2-di or 2-)substituted-6-hydroxy-(or mercapto)-1,3-indanedione with a haloalkanoic acid or ester thereof and if the ester is employed hydrolyzing the ester.

  本发明公开了1,3-二氧-2-取代和2,2-二取代吲哚氧（或硫）基]脂肪酸及其盐、酯和酰胺。这些产物具有双重药用功能，表现出利尿、排盐和降尿酸的活性。酸性产物是通过将（2,2-二或2-）取代的6-羟基（或巯基）-1,3-吲哚二酮与卤代脂肪酸或其酯反应制备而成，如果使用酯，则需要水解酯。