3-Hydroxy-3-methyl-1-(4-methylsulfanyl-phenyl)-butan-2-one | 481679-47-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-Hydroxy-3-methyl-1-(4-methylsulfanyl-phenyl)-butan-2-one
• 英文别名: 3-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)butan-2-one
• CAS: 481679-47-4
• 化学式: C₁₂H₁₆O₂S
• 分子量: 224.324
• InChiKey: FDCWAGLIDTXBMC-UHFFFAOYSA-N

物化性质

• 沸点：
  351.8±27.0 °C(Predicted)
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-Hydroxy-3-methyl-1-(4-methylsulfanyl-phenyl)-butan-2-one 在 oxone(R) 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 生成 3-Hydroxy-3-methyl-1-(4-methylsulfonylphenyl)butan-2-one
  参考文献：
  名称：

  Alkyl-bridged substituted 8-arylquinolines as highly potent PDE IV inhibitors

  摘要：

  Substituted 8-arylquinoline analogs bearing alkyl-linked side chain were identified as potent inhibitors of type 4 phophodiesterase. These compounds address the potential liabilities of the clinical candidate L454560. The pharmacokinetic profile of the best analogs and the in vivo efficacy in an ovalbumin-induced bronchoconstriction assay in conscious guinea pigs are reported. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.105
• 作为产物：
  描述：

  3-羟基-3-甲基-2-丁酮 、 4-溴茴香硫醚 在 tris-(dibenzylideneacetone)dipalladium(0) 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 sodium t-butanolate 作用下， 以 四氢呋喃 为溶剂， 生成 3-Hydroxy-3-methyl-1-(4-methylsulfanyl-phenyl)-butan-2-one
  参考文献：
  名称：

  Alkyl-bridged substituted 8-arylquinolines as highly potent PDE IV inhibitors

  摘要：

  Substituted 8-arylquinoline analogs bearing alkyl-linked side chain were identified as potent inhibitors of type 4 phophodiesterase. These compounds address the potential liabilities of the clinical candidate L454560. The pharmacokinetic profile of the best analogs and the in vivo efficacy in an ovalbumin-induced bronchoconstriction assay in conscious guinea pigs are reported. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.03.105

文献信息

• [EN] SUBSTITUTED 8-ARYLQUINOLINE PDE4 INHIBITORS<br/>[FR] ARYLQUINONES INHIBITEURS DE PDE4 A SUBSTITUTION EN POSITION 8
  申请人：MERCK FROSST CANADA INC

  公开号：WO2003002118A1

  公开（公告）日：2003-01-09

  8-arylquinolines of formula(I) wherein the aryl group at the 8-position contains a meta two atom bridge to an optionally substituted phenyl or pyridyl group, are PDE4 inhibitors useful to treat asthma, chronic bronchitis, chronic obstructive pulmonary disease, arthritis, respiratory distress syndrome, allergic rhinitis, neurogenic inflammation, pain, rheumatoid arthritis, and other diseases. R1-R7 and Ar are as in claim 1.

  公式(I)中的8-arylquinolines，其中8位的芳基基团含有一个与可选取代的苯基或吡啶基团形成的间位两原子桥，是PDE4抑制剂，可用于治疗哮喘、慢性支气管炎、慢性阻塞性肺疾病、关节炎、呼吸窘迫综合症、过敏性鼻炎、神经源性炎症、疼痛、类风湿性关节炎和其他疾病。其中R1-R7和Ar如权利要求1所述。
• Substituted 8-arylquinolune pde4 inhibitors
  申请人：——

  公开号：US20040162314A1

  公开（公告）日：2004-08-19

  8-arylquinolines of formula (I) wherein the aryl group at the 8-position contains a meta two atom bridge to an optionally substituted phenyl or pyridyl group, are PDE4 inhibitors useful to treat asthma, chronic bronchitis, chronic obstructive pulmonary disease, arthritis, respiratory distress syndrome, allergic rhinitis, neurogenic inflammation, pain, rheumatoid arthritis, and other diseases. R 1 -R 7 and Ar are as in claim 1. 1

  公式(I)中的8-芳基喹啉，其中8位处的芳基团含有与可选取代苯基或吡啶基相连接的间位两个原子桥，是PDE4抑制剂，可用于治疗哮喘、慢性支气管炎、慢性阻塞性肺病、关节炎、呼吸窘迫综合症、过敏性鼻炎、神经源性炎症、疼痛、类风湿性关节炎和其他疾病。其中R1-R7和Ar如权利要求1.1所述。
• Substituted 8-arylquinolune PDE4 inhibitors
  申请人：Dube Daniel

  公开号：US06919353B2

  公开（公告）日：2005-07-19

  8-arylquinolines of formula (I) wherein the aryl group at the 8-position contains a meta two atom bridge to an optionally substituted phenyl or pyridyl group, are PDE4 inhibitors useful to treat asthma, chronic bronchitis, chronic obstructive pulmonary disease, arthritis, respiratory distress syndrome, allergic rhinitis, neurogenic inflammation, pain, rheumatoid arthritis, and other diseases. R 1 -R 7 and Ar are as in claim 1.

  公式（I）中的8-芳基喹啉，其中8-位置的芳基基团含有一个与可选取代的苯基或吡啶基团相连的间位二原子桥，是PDE4抑制剂，可用于治疗哮喘、慢性支气管炎、慢性阻塞性肺病、关节炎、呼吸窘迫综合征、过敏性鼻炎、神经源性炎症、疼痛、类风湿性关节炎和其他疾病。其中R1-R7和Ar如权利要求1所述。
• SUBSTITUTED 8-ARYLQUINOLINE PDE4 INHIBITORS
  申请人：MERCK FROSST CANADA & CO.

  公开号：EP1404330A1

  公开（公告）日：2004-04-07
• US6919353B2
  申请人：——

  公开号：US6919353B2

  公开（公告）日：2005-07-19