Benzothiazole, 5-[(1,1-dimethylethyl)thio]-2-methyl- | 396653-28-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: Benzothiazole, 5-[(1,1-dimethylethyl)thio]-2-methyl-
• 英文别名: 5-tert-butylsulfanyl-2-methyl-1,3-benzothiazole
• CAS: 396653-28-4
• 化学式: C₁₂H₁₅NS₂
• 分子量: 237.4
• InChiKey: ALKPCPRKMGCIHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  66.4
• 氢给体数：
  0
• 氢受体数：
  3

文献信息

• Method For Producing Thioether Compound
  申请人：Itoh Takahiro

  公开号：US20080108823A1

  公开（公告）日：2008-05-08

  Disclosed is an efficient and widely-applicable method for commercially producing a thioether compound or a thiol compound which is useful as a pharmaceutical compound or a production intermediate of it. Specifically disclosed is a method for producing a thioether compound represented by the general formula [I] below or a salt thereof. This method is characterized in that a compound represented by the following general formula [III]:[III] (wherein X represents a bromine atom, a chlorine atom or a trifluoromethylsulfonyloxy group, and ring A represents an aryl group or a heteroaryl ring group) or a salt thereof is reacted with a thiol compound represented by the following general formula [II]:[II] or a salt thereof in the presence of a palladium compound such as Pd 2 (dba) 3 , a base such as i-Pr 2 NEt and a phosphorus compound represented by the following formula [AA].

  公开了一种高效且广泛适用的方法，用于商业生产一种硫醚化合物或硫醇化合物，该化合物可用作药物化合物或其生产中间体。具体公开了一种制备下述一般式[I]所代表的硫醚化合物或其盐的方法。该方法的特点在于，在钯化合物（如Pd2（dba）3）、碱（如i-Pr2NEt）和下述式[AA]所代表的磷化合物的存在下，将下述一般式[III]所代表的化合物（其中X代表溴原子、氯原子或三氟甲基磺酰氧基团，环A代表芳基或杂环环基）或其盐与下述一般式[II]所代表的硫醇化合物或其盐反应。
• US7683218B2
  申请人：——

  公开号：US7683218B2

  公开（公告）日：2010-03-23