2-bromo-1-(3-chloro-4-methylsulfanyl-phenyl)-ethanone | 32467-67-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-bromo-1-(3-chloro-4-methylsulfanyl-phenyl)-ethanone
• 英文别名: 2-Brom-1-(3-chlor-4-methylmercapto-phenyl)-aethanon；α-bromo-3-chloro-4-methylthioacetophenone；2-Bromo-1-(3-chloro-4-methylsulfanylphenyl)ethanone
• CAS: 32467-67-7
• 化学式: C₉H₈BrClOS
• 分子量: 279.585
• InChiKey: DKCFMBVKDXIGRR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  42.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-bromo-1-(3-chloro-4-methylsulfanyl-phenyl)-ethanone 、 aluminum isopropoxide 以 水 、 异丙醇 为溶剂， 以71.4%的产率得到1-(3-chloro-4-methylthio-phenyl)-2-bromoethanol
  参考文献：
  名称：

  1-(4-Alkylthiopheny)-2-substituted amino-alcohols and their salts

  摘要：

  根据发明，新的氨基醇可由以下式表示：其中：R.sub.1代表RS、RSO或RSO.sub.2基团，其中R为直链或支链烷基(C.sub.1 -C.sub.10)、乙酰基团或氢原子；R.sub.2和R.sub.3，可能相同也可能不同，代表卤素原子或烷基(C.sub.1 -C.sub.3)、氨基、烷基氨基(C.sub.1 -C.sub.4)、酰胺基、硝基、羧基、羧酸烷氧基、三氟甲基、烷氧基(C.sub.1 -C.sub.4)或烷硫基(C.sub.1 -C.sub.4)基团；R.sub.4代表氢原子或含有1-4个碳原子的直链或支链烷基基团；R.sub.5和R.sub.6，可能相同也可能不同，代表氢原子、取代或非取代的直链或支链烷基(C.sub.1 -C.sub.16)基团、环烷基(C.sub.5 -C.sub.6)基团、炔基(C.sub.3 -C.sub.4)基团、烯基(C.sub.3 -C.sub.4)基团或哌啶、吗啉、吡啶或吡啶咪唑等异环的基团，R.sub.5和R.sub.6也可以与相邻的氮原子形成取代或非取代的杂环基团；其中R.sub.2和R.sub.3中的一个可以是氢原子，或者同时R为RS中的较低烷基(C.sub.1 -C.sub.3)基团时，R.sub.4和R.sub.5为氢原子，R.sub.6为异丙基或叔丁基基团；或者同时R为RSO.sub.2中的甲基基团时，R.sub.4和R.sub.5为氢原子，R.sub.6为异丙基基团。当R.sub.5和R.sub.6代表烷基时，后者可以被氨基、烷基氨基、羟基、烷氧基、苯氧基、取代苯氧基、苯基、取代苯基基团或哌啶啉或吗啉等异环所取代。

  公开号：

  US03954871A1
• 作为产物：
  描述：

  1-(3-氯-4-(甲基硫代)苯基)乙酮 在 溴 作用下， 以 Petroleum ether 为溶剂， 以83.5%的产率得到2-bromo-1-(3-chloro-4-methylsulfanyl-phenyl)-ethanone
  参考文献：
  名称：

  1-(4-Alkylthiopheny)-2-substituted amino-alcohols and their salts

  摘要：

  根据发明，新的氨基醇可由以下式表示：其中：R.sub.1代表RS、RSO或RSO.sub.2基团，其中R为直链或支链烷基(C.sub.1 -C.sub.10)、乙酰基团或氢原子；R.sub.2和R.sub.3，可能相同也可能不同，代表卤素原子或烷基(C.sub.1 -C.sub.3)、氨基、烷基氨基(C.sub.1 -C.sub.4)、酰胺基、硝基、羧基、羧酸烷氧基、三氟甲基、烷氧基(C.sub.1 -C.sub.4)或烷硫基(C.sub.1 -C.sub.4)基团；R.sub.4代表氢原子或含有1-4个碳原子的直链或支链烷基基团；R.sub.5和R.sub.6，可能相同也可能不同，代表氢原子、取代或非取代的直链或支链烷基(C.sub.1 -C.sub.16)基团、环烷基(C.sub.5 -C.sub.6)基团、炔基(C.sub.3 -C.sub.4)基团、烯基(C.sub.3 -C.sub.4)基团或哌啶、吗啉、吡啶或吡啶咪唑等异环的基团，R.sub.5和R.sub.6也可以与相邻的氮原子形成取代或非取代的杂环基团；其中R.sub.2和R.sub.3中的一个可以是氢原子，或者同时R为RS中的较低烷基(C.sub.1 -C.sub.3)基团时，R.sub.4和R.sub.5为氢原子，R.sub.6为异丙基或叔丁基基团；或者同时R为RSO.sub.2中的甲基基团时，R.sub.4和R.sub.5为氢原子，R.sub.6为异丙基基团。当R.sub.5和R.sub.6代表烷基时，后者可以被氨基、烷基氨基、羟基、烷氧基、苯氧基、取代苯氧基、苯基、取代苯基基团或哌啶啉或吗啉等异环所取代。

  公开号：

  US03954871A1

文献信息

• Novel compounds having antiinflamatory activity: process for their preparation and pharmaceutical compositions containing them
  申请人：DR. REDDY'S LABORATORIES LTD.

  公开号：US20020032230A1

  公开（公告）日：2002-03-14

  The present invention relates to novel heterocyclic compounds of the general formula (I), their derivatives, their analogs, their tautomeric forms, their stereoisomers, their regioisomers, their polymorphs, their pharmaceutically acceptable salts, their pharmaceutically acceptable solvates and pharmaceutically acceptable compositions containing them. 1

  本发明涉及一种新型杂环化合物，其一般式为（I），其衍生物，类似物，互变异构体，立体异构体，区域异构体，多晶形态，药学上可接受的盐，药学上可接受的溶剂化合物和药学上可接受的含有它们的组合物。
• US3954871A
  申请人：——

  公开号：US3954871A

  公开（公告）日：1976-05-04
• US6686390B2
  申请人：——

  公开号：US6686390B2

  公开（公告）日：2004-02-03
• [EN] NOVEL COMPOUNDS HAVING ANTIINFLAMMATORY ACTIVITY: PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM<br/>[FR] NOUVEAUX COMPOSES POSSEDANT UNE ACTIVITE ANTI-INFLAMMATOIRE, PROCEDE DE PREPARATION DE CEUX-CI ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT
  申请人：REDDY RESEARCH FOUNDATION

  公开号：WO2001090097A2

  公开（公告）日：2001-11-29

  The present invention relates to novel heterocyclic compounds of general formula (I), their derivatives, their analogs, their tautomeric forms, their stereoisomers, their regioisomers, their polymorphs, their pharmaceutically acceptable salts, their pharmaceutically acceptable solvates and pharmaceutically acceptable compositions containing them.
• 1-(4-Alkylthiopheny)-2-substituted amino-alcohols and their salts
  申请人：Continental Pharma

  公开号：US03954871A1

  公开（公告）日：1976-05-04

  The new amino-alcohols according to the invention are represented by the formula ##SPC1## Wherein: R.sub.1 represents a RS, RSO or RSO.sub.2 group in which R is a linear or branched alkyl group (C.sub.1 -C.sub.10), an acetyl radical or hydrogen; R.sub.2 and R.sub.3, which may be identical or different, represent a halogen atom or an alkyl (C.sub.1 -C.sub.3), amino, alkylamino (C.sub.1 -C.sub.4), acylamino, nitro, carboxy, carbalkoxy, trifluoromethyl, alkoxy (C.sub.1 -C.sub.4) or alkylthio (C.sub.1 -C.sub.4) radical; R.sub.4 represents hydrogen or a linear or branched alkyl radical containing 1 - 4 carbon atoms; R.sub.5 and R.sub.6, which may be identical or different, represent hydrogen, a substituted or not, linear or branched alkyl (C.sub.1 -C.sub.16) radical, a cycloalkyl (C.sub.5 -C.sub.6) radical, an alkynyl (C.sub.3 -C.sub.4) radical, an alkenyl (C.sub.3 -C.sub.4) radical or a heterocycle of the kind piperidine, morpholine, pyridine or pyridimine, R.sub.5 and R.sub.6 can also form with adjacent nitrogen atom a heterocyclic radical, substituted or not; one of said R.sub.2 and R.sub.3 can be a hydrogen atom or can be both a hydrogen atom provided that simultaneously R is a lower alkyl (C.sub.1 -C.sub.3) radical in the group RS, R.sub.4 and R.sub.5 are hydrogen atoms and R.sub.6 is an isopropyl or t-butyl radical or if simultaneously R is a methyl radical in the group RSO.sub.2, R.sub.4 and R.sub.5 are hydrogen atoms and R.sub.6 is an isopropyl radical. When R.sub.5 and R.sub.6 represent an alkyl, the latter can be substituted by amino, alkylamino, hydroxy, alkoxy, phenoxy, substituted phenoxy, phenyl, substituted phenyl radical or a heterocycle such as piperidino or morpholino.

  根据发明，新的氨基醇可由以下式表示：其中：R.sub.1代表RS、RSO或RSO.sub.2基团，其中R为直链或支链烷基(C.sub.1 -C.sub.10)、乙酰基团或氢原子；R.sub.2和R.sub.3，可能相同也可能不同，代表卤素原子或烷基(C.sub.1 -C.sub.3)、氨基、烷基氨基(C.sub.1 -C.sub.4)、酰胺基、硝基、羧基、羧酸烷氧基、三氟甲基、烷氧基(C.sub.1 -C.sub.4)或烷硫基(C.sub.1 -C.sub.4)基团；R.sub.4代表氢原子或含有1-4个碳原子的直链或支链烷基基团；R.sub.5和R.sub.6，可能相同也可能不同，代表氢原子、取代或非取代的直链或支链烷基(C.sub.1 -C.sub.16)基团、环烷基(C.sub.5 -C.sub.6)基团、炔基(C.sub.3 -C.sub.4)基团、烯基(C.sub.3 -C.sub.4)基团或哌啶、吗啉、吡啶或吡啶咪唑等异环的基团，R.sub.5和R.sub.6也可以与相邻的氮原子形成取代或非取代的杂环基团；其中R.sub.2和R.sub.3中的一个可以是氢原子，或者同时R为RS中的较低烷基(C.sub.1 -C.sub.3)基团时，R.sub.4和R.sub.5为氢原子，R.sub.6为异丙基或叔丁基基团；或者同时R为RSO.sub.2中的甲基基团时，R.sub.4和R.sub.5为氢原子，R.sub.6为异丙基基团。当R.sub.5和R.sub.6代表烷基时，后者可以被氨基、烷基氨基、羟基、烷氧基、苯氧基、取代苯氧基、苯基、取代苯基基团或哌啶啉或吗啉等异环所取代。