4-(Methoxymethoxy)-1,2-dimethylbenzene | 111726-44-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-(Methoxymethoxy)-1,2-dimethylbenzene
• CAS: 111726-44-4
• 化学式: C₁₀H₁₄O₂
• 分子量: 166.22
• InChiKey: GWSIQTARUAAAEP-UHFFFAOYSA-N

物化性质

• 沸点：
  250.0±28.0 °C(Predicted)
• 密度：
  0.984±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 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：

  4-(Methoxymethoxy)-1,2-dimethylbenzene 在 盐酸 、 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 、 丙酮 为溶剂， 反应 47.0h， 生成 ethyl (E)-4-(2-iodo-4,5-dimethylphenoxy)but-2-enoate
  参考文献：
  名称：

  Weeratunga, Gamini; Jaworska-Sobiesiak, Alina; Horne, Stephen, Canadian Journal of Chemistry, 1987, vol. 65, p. 2019 - 2023

  摘要：

  DOI：
• 作为产物：
  描述：

  溴甲基甲基醚 、 3,4-二甲基苯乙酸 在 sodium methylate 作用下， 生成 4-(Methoxymethoxy)-1,2-dimethylbenzene
  参考文献：
  名称：

  将乙酸芳酯直接转化为相应的甲氧基甲基醚或甲硅烷基醚的简便方法

  摘要：

  摘要 在甲醇钠的存在下，通过分别用甲氧基甲基溴或三氟甲磺酸三烷基甲硅烷基酯处理，可以很容易地将乙酸芳基酯直接转化为芳基甲氧基甲基醚或芳基三烷基甲硅烷基醚。

  DOI：

  10.1080/00397919908086220

文献信息

• Derivative having ppar agonistic activity
  申请人：Itai Akiko

  公开号：US20090286974A1

  公开（公告）日：2009-11-19

  A compound of the formula (I): a pharmaceutically acceptable salt or solvate thereof, wherein Ring Q is optionally substituted monocyclic aryl, optionally substituted monocyclic heteroaryl, optionally substituted fused aryl or optionally substituted fused heteroaryl, Y 1 is a bond or —NR 6 — or the like, Ring A is optionally substituted nonaromatic heterocyclediyl, a group of the formula: -Y 2 Z 1 - is a group of the formula: R 7 are each independently hydrogen, optionally substituted lower alkyl or the like, R 8 and R 9 are each independently hydrogen or optionally substituted lower alkyl, n is an integer between 1 and 3, Z 1 is a bond, —O—, —S— or —NR 9 —, Ring B is optionally substituted aromatic carbocyclediyl or optionally substituted aromatic heterocyclediyl, Y 3 is a bond, optionally substituted lower alkylene optionally intervened by —O—, optionally substituted lower alkenylene or the like, and Z 2 is COOR 3 or the like.

  化合物的公式（I）：其药物可接受的盐或溶剂，其中环Q是可选择的取代的单环芳基，可选择的取代的单环杂芳基，可选择的融合芳基或可选择的融合杂芳基，Y1是键或-NR6-或类似物，环A是可选择的取代的非芳香杂环二基，公式组：-Y2Z1-是公式组：R7各自独立地是氢，可选择的取代的低烷基或类似物，R8和R9各自独立地是氢或可选择的取代的低烷基，n是1到3之间的整数，Z1是键，-O-，-S-或-NR9-，环B是可选择的取代的芳香碳杂环二基或可选择的取代的芳香杂环二基，Y3是键，可选择的取代的低烷基，可选择地介入-O-，可选择的取代的低烯基或类似物，并且Z2是COOR3或类似物。
• Rhodium(<scp>ii</scp>)-catalyzed C–H carboxylation of ferrocenes with CO₂
  作者：Hong Lv、Xinchao Wang、Yanzhao Hao、Chao Ma、Shangda Li、Gang Li、Jian Zhang

  DOI：10.1039/d2gc04337h

  日期：——

  remains challenging. Herein, a protocol for Rh(II)-catalyzed and CO2-involved carboxylation of inert sp2 C–H bonds from the cyclopentadienyl (Cp) ring of ferrocene derivatives was reported, which produces a series of ferrocene-embedded lactones that are important molecular skeletons widely used in pharmaceuticals or ligands. Moreover, moderate enantioselectivity was achieved with a chiral NHC ligand, which

  二氧化碳 (CO 2 ) 被认为是绿色和可再生的 C1 原料。然而，由于其热力学和动力学稳定性，过渡金属催化未活化的 C-H 键与 CO 2的羧化反应仍然具有挑战性。在此，报道了 Rh( II ) 催化和 CO 2参与的二茂铁衍生物环戊二烯基 (Cp) 环惰性 sp 2 C-H 键羧化反应的方案，该方案产生了一系列重要的二茂铁嵌入内酯广泛用于药物或配体的分子骨架。此外，使用手性 NHC 配体实现了适度的对映选择性，这可以被视为与 CO 2进行不对称 C-H 羧化的第一个例子. 初步的机理实验支持二价铑作为真正的活性催化剂，并据此提出了合理的催化循环。
• WEERATUNGAJ, GAMINI;JAWORSKA-SOBIESIAK, ALINA;HORNE, STEPHEN;RODRIGO, RUS+, CAN. J. CHEM., 65,(1987) N 9, 2019-2023
  作者：WEERATUNGAJ, GAMINI、JAWORSKA-SOBIESIAK, ALINA、HORNE, STEPHEN、RODRIGO, RUS+

  DOI：——

  日期：——
• 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.
• HUMAN HELICASE DDX3 INHIBITORS AS THERAPEUTIC AGENTS
  申请人：AZIENDA OSPEDALIERA UNIVERSITARIA SENESE

  公开号：US20180016243A1

  公开（公告）日：2018-01-18

  The present invention refers to compounds endowed with RNA helicase DDX3 inhibitory activity of formula I and II and their therapeutic use, in particular for the treatment of viral diseases.