3,4-dichlorophenol methoxymethyl ether | 139884-18-7

• 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: 3,4-dichlorophenol methoxymethyl ether
• 英文别名: 1,2-dichloro-4-(methoxymethoxy)benzene
• CAS: 139884-18-7
• 化学式: C₈H₈Cl₂O₂
• 分子量: 207.056
• InChiKey: XYJJEDMQNSSDDM-UHFFFAOYSA-N

物化性质

• 沸点：
  271.9±30.0 °C(Predicted)
• 密度：
  1.292±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3,4-dichlorophenol methoxymethyl ether 在 盐酸 、 titanium(IV) tetraethanolate 、 正丁基锂 、 三乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 四氢呋喃 、 甲醇 、 正己烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 13.0h， 生成 N-[(1S)-1-(2,3-dichloro-6-hydroxyphenyl)ethyl]azetidine-3-carboxamide
  参考文献：
  名称：

  [EN] ARYLMETHYLENE AROMATIC COMPOUNDS AS KV1.3 POTASSIUM SHAKER CHANNEL BLOCKERS
  [FR] COMPOSÉS AROMATIQUES D'ARYLMÉTHYLÈNE EN TANT QUE BLOQUEURS DES CANAUX D'AGITATEUR POTASSIQUE KV1.3

  摘要：

  描述一种化合物 Formula (I) 或其药用可接受的盐，其中取代基如本文所定义。还描述了包含该化合物的药物组合物以及使用该化合物的方法。

  公开号：

  WO2021071821A1
• 作为产物：
  描述：

  乙酸甲氧基甲基酯 、 3,4-二氯苯酚 在 zinc(II) chloride 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 70.0h， 以66%的产率得到3,4-dichlorophenol methoxymethyl ether
  参考文献：
  名称：

  Krol, Jerzy; Grynkiewicz, Grzegorz; Kutner, Andrzej, Polish Journal of Chemistry, 1991, vol. 65, # 7-8, p. 1433 - 1436

  摘要：

  DOI：

文献信息

• Siladifluoromethylation and Difluoromethylation onto C(sp³), C(sp²), and C(sp) Centers Using Ruppert–Prakash Reagent and Fluoroform
  作者：Kohsuke Aikawa、Kenichi Maruyama、Junki Nitta、Ryota Hashimoto、Koichi Mikami

  DOI：10.1021/acs.orglett.6b01476

  日期：2016.7.15

  Siladifluoromethylations and difluoromethylations on sp(3), sp(2), and sp carbons of lithiated carbamates, arenes, and terminal alkynes, respectively, have been attained by employing the Ruppert-Prakash reagent (CF3TMS) and fluoroform (CF3H) as the CF2 sources. The advantage of this reaction is that the (sila)difluoromethylated compounds can be obtained by simple treatment of easily accessible substrates, lithium bases, and CF3TMS or CF3H. Furthermore, the products bearing the TMS group can be transformed into the valuable compounds with the C(F)2 fragment via the carbon-carbon bond forming reactions.
• METHOD FOR PREDICTING AND MODELING ANTI-PSYCHOTIC ACTIVITY USING VIRTUAL SCREENING MODEL
  申请人：Srivastava Santosh Kumar

  公开号：US20130184462A1

  公开（公告）日：2013-07-18

  The present invention relates to the development of a virtual screening model for predicting antipsychotic activity using quantitative structure activity relationship (QSAR), molecular docking, oral bioavailability, ADME and Toxicity studies. The present invention also relates to the development of QSAR model using forward stepwise method of multiple linear regression with leave-one-out validation approach. QSAR model showed activity-descriptors relationship correlating measure (r 2 ) 0.87 (87%) and predictive accuracy of 81% (rCV 2 =0.81). The present invention specifically showed strong binding affinity of the untested (unknown) novel compounds against anti-psychotic targets viz., Dopamine D2 and Serotonin (5HT 2A ) receptors through molecular docking approach. Theoretical results were in accord with the in vitro and in vivo experimental data. The present invention further showed compliance of Lipinski's rule of five for oral bioavailability and toxicity risk assessment for all the active Yohimbine derivatives. Therefore, use of developed virtual screening model will definitely facilitate the screening of more effective antipsychotic leads/drugs with improved antipsychotic activity and also reduced the drug discovery cost and duration.
• [EN] ARYLMETHYLENE AROMATIC COMPOUNDS AS KV1.3 POTASSIUM SHAKER CHANNEL BLOCKERS<br/>[FR] COMPOSÉS AROMATIQUES D'ARYLMÉTHYLÈNE EN TANT QUE BLOQUEURS DES CANAUX D'AGITATEUR POTASSIQUE KV1.3
  申请人：DE SHAW RES LLC

  公开号：WO2021071821A1

  公开（公告）日：2021-04-15

  A compound of Formula (I), or a pharmaceutically acceptable salt thereof, is described, wherein the substituents are as defined herein. Pharmaceutical compositions comprising the same and method of using the same are also described.

  描述一种化合物 Formula (I) 或其药用可接受的盐，其中取代基如本文所定义。还描述了包含该化合物的药物组合物以及使用该化合物的方法。
• Krol, Jerzy; Grynkiewicz, Grzegorz; Kutner, Andrzej, Polish Journal of Chemistry, 1991, vol. 65, # 7-8, p. 1433 - 1436
  作者：Krol, Jerzy、Grynkiewicz, Grzegorz、Kutner, Andrzej

  DOI：——

  日期：——