4,6-dimethylbenzothiophene | 28560-16-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 4,6-dimethylbenzothiophene
• 英文别名: 4,6-dimethylbenzothiophene；4,6-dimethyl-1-benzothiophene
• CAS: 28560-16-9
• 化学式: C₁₀H₁₀S
• mdl: MFCD01632132
• 分子量: 162.255
• InChiKey: YDULQTLSFNLWCO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  28.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4,6-dimethylbenzothiophene 在 palladium on activated charcoal 正丁基锂 、 氢气 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 、 2,2,2-三氟乙醇 为溶剂， 生成 (2S)-(+)-3-[4-(4,6-dimethylbenzo[b]thiophen-2-yl)piperidinyl]-1-(1H-2-methylindol-4-yl)oxy-2-propanol
  参考文献：
  名称：

  Advances toward new antidepressants beyond SSRIs: 1-aryloxy-3-piperidinylpropan-2-ols with dual 5-HT1A receptor antagonism/SSRI activities. Part 1

  摘要：

  A series of 1-aryloxy-3-piperidinylpropan-2-ols possessing potent dual 5-HT1A receptor antagonism and serotonin reuptake inhibition was discovered. 1-(4H-Indol-4-yloxy)-3-(4-benzo[b]thiophen-2-ylpiperidinyl)propan-2-ols exhibited selective and high affinity at the 5-HT1A receptor and serotonin reuptake inhibition at nanomolar concentrations for dual activities. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00303-2
• 作为产物：
  描述：

  3,5-dimethylbenzenethioacetaldehyde diethyl acetal 在 PPA 、 Polyphosphoric acid (PPA) 作用下， 以 氯苯 为溶剂， 反应 2.0h， 以74%的产率得到4,6-dimethylbenzothiophene
  参考文献：
  名称：

  Indole derivatives for the treatment of depression and anxiety

  摘要：

  本发明提供了以下化合物的公式（I）：这些化合物对治疗抑郁症、焦虑症，并缓解因戒烟或部分戒烟引起的症状非常有用。

  公开号：

  US20040006229A1

文献信息

• New Class of Chiral Diphosphine Ligands for Highly Efficient Transition Metal-Catalyzed Stereoselective Reactions:  The Bis(diphenylphosphino) Five-membered Biheteroaryls
  作者：Tiziana Benincori、Elisabetta Brenna、Franco Sannicolò、Licia Trimarco、Patrizia Antognazza、Edoardo Cesarotti、Francesco Demartin、Tullio Pilati

  DOI：10.1021/jo960211f

  日期：1996.1.1

  esters and in the hydrogenation of olefinic substrates. The optical and chemical yields were comparable with those reported for the same Ru(II)-binap-catalyzed reactions carried out under the same experimental conditions. The 2,2'-bis(diphenylphosphino)-3,3'-bibenzo[b]furan (1c), the oxygenated analogue of bitianp, was found to be configurationally unstable at room temperature. Complete structural X-ray

  描述和合成的新型三类手性（C（2））阻转异构二膦的三个例子，其特征是两个相互连接的五元杂芳族环，阻碍了围绕肛门间键的旋转。光学纯的（+）-和（-）-2,2'-双（二苯基膦基）-4,4'，6,6'-四甲基-3,3'-联苯并[b]噻吩（tetraMe-bitianp）（1a ）和未取代的母体系统（+）-和（-）-双键（1b）。发现它们在100℃下具有光学稳定性，并已成功地用作配体用于Ru（II）催化的α-和β-氧代酯氢化为相应的α-和β-羟基酯以及烯烃的氢化基材。光学和化学产率与在相同实验条件下进行的相同Ru（II）-binap催化反应报道的产率相当。发现2,2'-双（二苯基膦基）-3,3'-联苯并[b]呋喃（1c）（双酚的氧化类似物）在室温下构型不稳定。据报道1a-c的Pd复合物的完整结构X射线阐明。讨论了这些双杂芳族配体相对于经典联芳基体系的优势。
• [EN] ANTHELMINTIC COMPOUNDS, COMPOSITIONS AND METHOD OF USING THEREOF<br/>[FR] COMPOSÉS ANTHELMINTIQUES, COMPOSITIONS ET LEUR PROCÉDÉ D'UTILISATION
  申请人：MERIAL INC

  公开号：WO2016118638A1

  公开（公告）日：2016-07-28

  The present invention relates to novel anthelmintic compounds of formula (IA) below: wherein, Y is selected from the group consisting of -H, aryl, cycloalkyl, cycloalkenyl, heteroaryl, heterocyclyl, alkyl, haloalkyl, and alkoxyalkyl; and Z is selected from the group consisting of aryl, cycloalkyl, cycloalkenyl, heteroaryl, heterocyclyl, alkyl, haloalkyl, and alkoxyalkyl. Variables Ring A, Ring B, Ring C, X1, X6, and X8 are as defined herein. The invention also relates to parasiticidal compositions comprising the compounds, and methods and uses of the compounds for treating and preventing parasitic infections and infestations in animals.

  本发明涉及式(IA)的新型驱虫化合物：其中，Y选自-H、芳基、环烷基、环烯基、杂芳基、杂环基、烷基、卤代烷基和烷氧基烷基；Z选自芳基、环烷基、环烯基、杂芳基、杂环基、烷基、卤代烷基和烷氧基烷基。变量环A、环B、环C、X1、X6和X8如本文所定义。本发明还涉及包含这些化合物的杀虫组合物，以及使用这些化合物治疗和预防动物中的寄生虫感染和侵扰的方法和用途。
• ISOXAZOLE DERIVATIVES AS FXR AGONISTS AND METHODS OF USE THEREOF
  申请人：Enanta Pharmaceuticals, Inc.

  公开号：US20170304272A1

  公开（公告）日：2017-10-26

  The present invention provides compounds of Formula I, pharmaceutical compositions comprising these compounds and methods of using these compounds to treat or prevent a disease or disorder mediated as FXR modulators. Specifically, the present invention relates to isoxazole derivatives useful as agonists for FXR, and methods for their preparation and use.

  本发明提供了化合物I的结构，包括这些化合物的药物组合物，并使用这些化合物治疗或预防作为FXR调节剂介导的疾病或疾病的方法。具体而言，本发明涉及用作FXR激动剂的异氧唑衍生物，以及其制备和使用的方法。
• (Diphenylphosphino)-biheteroaryls: the first example of a new class of chiral atropisomeric chelating diphosphine ligands for transition metal catalysed stereoselective reactions
  作者：Tiziana Benincori、Elisabetta Brenna、Franco Sannicolò、Licia Trimarco、Patrizia Antognazza、Edoardo Cesarotti

  DOI：10.1039/c39950000685

  日期：——

  Ruthenium(II) dichloride complexes with (+)- and (–)-2,2′-bis(diphenylphosphino)-4,4′,6,6′-tetramethyl-3,3′-bibenzo[b]thiophene (1a), new chiral atropisomeric heterocyclic ligands, reduce α- and β-oxoesters to α- and β-hydroxyesters with an enantiomeric purity comparable, if not higher, to that reported for binap under the same experimental conditions.

  二氯化钌(II)与(+)-和(–)-2,2′-双(二苯基膦)-4,4′,6,6′-四甲基-3,3′-双苯并[b]噻吩(1a)形成的配合物，这些新的手性对映异构体杂环配体，可以将α-和β-氧酯还原为α-和β-羟基酯，其对映体纯度相当，甚至高于在相同实验条件下报道的binap的对映体纯度。
• METHOD FOR PURIFYING ORGANIC SOLVENT
  申请人：Kurooka Masaharu

  公开号：US20120059204A1

  公开（公告）日：2012-03-08

  The present invention relates to a method for purifying a compound selected from a compound represented by the following general formula [1] or [2], a saturated aliphatic hydrocarbon having no substituent, or kerosene: (R represents a halogen atom or a lower alkyl group having 1 to 3 carbon atoms, and n represents an integer of 1 to 5); (R is the same as above, p and q independently represent an integer of 0 to 4, with the proviso that at least one of p and q is not 0), comprising: removing a impurity contained in said compound by a first step comprising contacting said compound with ozone gas, and then a second step comprising contacting said compound with an adsorbent selected from zeolite or a basic adsorbent.

  本发明涉及一种从以下一般式[1]或[2]所表示的化合物中选择的化合物，无取代基的饱和脂肪烃或煤油进行纯化的方法：（其中R代表卤原子或具有1至3个碳原子的较低烷基基团，n代表1至5的整数）；（R与上述相同，p和q独立地代表0至4的整数，但至少p和q中的一个不为0），包括：通过第一步，将所述化合物与臭氧气体接触，然后通过第二步，将所述化合物与选择自沸石或碱性吸附剂的吸附剂接触，去除所述化合物中含有的杂质。