3-(3'-oxobutyl)benzoic acid | 99450-00-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(3'-oxobutyl)benzoic acid
• 英文别名: 3-(3-Oxobutyl)benzoic acid
• CAS: 99450-00-7
• 化学式: C₁₁H₁₂O₃
• 分子量: 192.214
• InChiKey: AMGOUTDTRFGLSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-(3'-oxobutyl)benzoic acid 在 磷酸 、 sodium hexamethyldisilazane 、 caesium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Benzoyl 2-methyl indoles as selective PPARγ modulators

  摘要：

  Routine screening for human PPAR ligands yielded compounds 1 and 2, both of which were sub-micromolar hPPARgamma agonists. Synthetic modifications of these leads led to a series of potent substituted 3-benzyl-2-methyl indoles, a subset of which were noted to be selective PPARgamma modulators (SPPARgammaMs). SPPARgammaM 24 displayed robust anti-diabetic activity with an improved therapeutic window in comparison to a PPARgamma full agonist in a rodent efficacy model. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.10.068
• 作为产物：
  描述：

  3-羧基苯甲醛 在 palladium on activated charcoal 氢气 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 生成 3-(3'-oxobutyl)benzoic acid
  参考文献：
  名称：

  Benzoyl 2-methyl indoles as selective PPARγ modulators

  摘要：

  Routine screening for human PPAR ligands yielded compounds 1 and 2, both of which were sub-micromolar hPPARgamma agonists. Synthetic modifications of these leads led to a series of potent substituted 3-benzyl-2-methyl indoles, a subset of which were noted to be selective PPARgamma modulators (SPPARgammaMs). SPPARgammaM 24 displayed robust anti-diabetic activity with an improved therapeutic window in comparison to a PPARgamma full agonist in a rodent efficacy model. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.10.068

文献信息

• COMPOUNDS
  申请人：Boyle Jessica

  公开号：US20080161288A1

  公开（公告）日：2008-07-03

  Compounds of formula (I) and pharmaceutically acceptable salts thereof are agonists at the beta-2 adrenoceptor. They are useful as feed additives for livestock animals.

  化学式为（I）的化合物及其药学上可接受的盐是β-2肾上腺素受体激动剂。它们可用作家畜饲料添加剂。
• WO2008/44127
  申请人：——

  公开号：——

  公开（公告）日：——
• Orally effective inotropic compounds
  申请人：IVAX LABORATORIES INCORPORATED

  公开号：EP0146920B1

  公开（公告）日：1988-02-17
• HETEROCYCLIC COMPOUNDS USEFUL AS ANABOLIC AGENTS FOR LIVESTOCK ANIMALS
  申请人：Pfizer Limited

  公开号：EP2079747A1

  公开（公告）日：2009-07-22
• HETEROARYL COMPOUNDS AS IRAK INHIBITORS AND USES THEREOF
  申请人：Merck Patent GmbH

  公开号：US20170081317A1

  公开（公告）日：2017-03-23

  The present invention relates to compounds of Formula I and pharmaceutically acceptable compositions thereof, useful as IRAK inhibitors.