3-氯甲基-2-甲基苯并噻吩 | 16957-90-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 中文名称: 3-氯甲基-2-甲基苯并噻吩
• 英文名称: 3-chloromethyl-2-methyl-benzo[b]thiophene
• 英文别名: 2-methyl-3-chloromethylbenzothiophene；3-(Chloromethyl)-2-methyl-1-benzothiophene
• CAS: 16957-90-7
• 化学式: C₁₀H₉ClS
• mdl: MFCD03840750
• 分子量: 196.7
• InChiKey: DYXSRRSEVMRNPQ-UHFFFAOYSA-N

物化性质

• 沸点：
  318.0±27.0 °C(Predicted)
• 密度：
  1.252±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  12
• 可旋转键数：
  1
• 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

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  3-氯甲基-2-甲基苯并噻吩 生成 2-甲基-3-羟甲基苯并噻吩
  参考文献：
  名称：

  Transformations of six isomers of dimethylbenzothiophene by three Pseudomonas strains

  摘要：

  Dimethylbenzothiophenes are among the sulfur heterocycles in petroleum that are known to be degraded by microbial activity. Six of the 15 possible isomers of dimethylbenzothiophene were synthesized and used in biotransformation studies with three Pseudomonas isolates that oxidize a variety of condensed thiophenes including methylbenzothiophenes and methyldibenzothiophenes. The isomers of dimethylbenzothiophene were chosen to have a variety of substitution patterns: both methyl groups on the thiophene ring (the 2,3-isomer); a methyl group on each of the rings (the 2,7-, 3,5- and 3,7-isomers); and both methyl groups on the benzene ring (the 4,6- and 4,7-isomers). Each isolate was grown on l-methylnaphthalene or glucose in the presence of one of the dimethylbenzothiophenes and culture extracts were analyzed to identify nearly 30 sulfur-containing metabolites in total. Sulfoxides and sulfones were commonly found metabolites in culture extracts from the 2,3-, 2,7- and 3,7-isomers, whereas 2,3-diones, 3(2H)-ones and 2(3H)-ones were formed from the 4,6- and 4,7-isomers. High-molecular-weight products, some of which were tentatively identified as tetramethylbenzo[b]naphtho[1,2-d]thiophen were detected in the extracts of cultures incubated with 4,6- or 4,7-dimethylbenzothiophene. The methyl groups of all of the isomers, except 4,6-, were oxidized to give hydroxymethyl-methylbenzothiophenes and methylbenzothiophene-carboxylic acids, and these were the only products detected from the oxidation of 3,5-dimethylbenzothiophene.

  DOI：

  10.1007/bf00058180
• 作为产物：
  描述：

  2-甲基苯并噻吩 、 氯甲基甲基醚 在 zinc(II) chloride 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 1.0h， 以90%的产率得到3-氯甲基-2-甲基苯并噻吩
  参考文献：
  名称：

  热不可逆光致变色系统。1,2-双(苯并[b]噻吩-3-基)乙烯衍生物的可逆光环化

  摘要：

  合成了具有热不可逆性和抗疲劳光致变色性能的 1,2-双（苯并[b]噻吩-3-基）乙烯衍生物，cis-1,2-Dicyano-1,2-bis(2-methylbenzo[ b]噻吩-3-基）乙烯 1a 和 2,3-双（2-甲基苯并[b]噻吩-3-基）马来酸酐 2a 经历可逆光环化，产生红色闭环形式，λmax 在 507 nm 和分别为 544 nm。闭环形式在 80 °C 下可稳定超过 3 周。在保持足够的光致变色性能的情况下，着色/脱色（闭环/开环）循环能够重复超过 104 次。

  DOI：

  10.1246/bcsj.63.1311

文献信息

• [EN] AMINE OR (THIO)AMIDE CONTAINING LXR MODULATORS<br/>[FR] MODULATEURS DE LXR À BASE D'AMINE OU DE (THIO) AMIDE
  申请人：PHENEX FXR GMBH

  公开号：WO2019016269A1

  公开（公告）日：2019-01-24

  The present invention relates to derivatives of formula (I) which bind to the liver X receptor (LXRα and/or LXRβ) and act preferably as inverse agonists of LXR.

  本发明涉及公式（I）的衍生物，其结合到肝X受体（LXRα和/或LXRβ），并且作为LXR的拮抗剂。
• Compounds and their use
  申请人：——

  公开号：US20030022883A1

  公开（公告）日：2003-01-30

  This invention relates to compounds, pharmaceutical compositions, and methods of using the disclosed compounds for inhibiting PARP.

  这项发明涉及化合物、药物组合物以及使用所披露的化合物来抑制PARP的方法。
• Benzothiophene/indole-substituted maleimide derivatives, photochromic
  申请人：Mita Industrial Co., Ltd.

  公开号：US05468874A1

  公开（公告）日：1995-11-21

  A novel benzothiophene/indole-substituted maleimide derivative, a photochromic material and an optical recording material using the same. The benzothiophene/indole-substituted maleimide derivative is represented by the following formula (1): ##STR1## or the following formula (2): ##STR2## wherein R is a substituted or an unsubstituted monovalent hydrocarbon group, R.sup.1 and R.sup.2 are a hydrogen atom, an alkyl group, an alkylthio group or an alkoxy group under the condition where at least either one of them is an alkylthio group or an alkoxy group, R.sup.3 is an alkyl group or an acyl group, and rings A and B may not be substituted or may be substituted with an alkyl group, an alkoxy group or a halogen atom, respectively.

  一种新的苯并噻吩/吲哚取代马来酰亚胺衍生物，一种光致变色材料和使用该衍生物的光记录材料。苯并噻吩/吲哚取代马来酰亚胺衍生物由以下化学式（1）或以下化学式（2）表示：其中R是一个取代或未取代的一价碳氢基团，R^1和R^2是氢原子、烷基基团、烷硫基团或烷氧基在至少其中之一为烷硫基团或烷氧基的条件下，R^3是烷基基团或酰基团，环A和环B可能未取代或用烷基基团、烷氧基或卤素原子取代。
• Compounds and their uses
  申请人：Ferraris V. Dana

  公开号：US20060142266A1

  公开（公告）日：2006-06-29

  This invention relates to compounds, pharmaceutical compositions, and methods of using the disclosed compounds for inhibiting PARP.

  本发明涉及化合物、制药组合物和使用所披露的化合物抑制PARP的方法。
• Imidazo 4,5-C Pyridine Compounds and Methods of Antiviral Treatment
  申请人：Bondy S. Steven

  公开号：US20070244148A1

  公开（公告）日：2007-10-18

  The present invention relates to a pharmaceutical composition for the treatment or prevention of viral infections comprising as an active principle at least one imidazo[4,5-c]pyridine prodrug having the general formula (Z): The invention also relates to processes for the preparation of compounds according to the invention having above mentioned general formula and their use as a medicine or to treat or prevent viral infections.

  本发明涉及一种用于治疗或预防病毒感染的药物组合物，其包含至少一种具有以下通式（Z）的咪唑[4,5-c]吡啶前药作为活性成分：本发明还涉及制备符合上述通式的化合物的方法以及它们作为药物或用于治疗或预防病毒感染的用途。