2-(RS)-benzyl-1,4-butanedioic acid 4-(1,1-dimethylethyl) 1-methyl ester | 253593-05-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2-(RS)-benzyl-1,4-butanedioic acid 4-(1,1-dimethylethyl) 1-methyl ester
• 英文别名: 4-O-tert-butyl 1-O-methyl 2-benzylbutanedioate
• CAS: 253593-05-4
• 化学式: C₁₆H₂₂O₄
• 分子量: 278.348
• InChiKey: LHKPIKMCAXBFQI-UHFFFAOYSA-N

物化性质

• 沸点：
  361.0±30.0 °C(Predicted)
• 密度：
  1.063±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  20
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(RS)-benzyl-1,4-butanedioic acid 4-(1,1-dimethylethyl) 1-methyl ester 在 sodium hydroxide 、 Alcalase 作用下， 以 丙酮 为溶剂， 反应 18.0h， 以40%的产率得到(R)-2-苄基丁二酸 4-叔丁酯
  参考文献：
  名称：

  Chemo-enzymatic synthesis of chiral 2-substituted succinic acid derivatives

  摘要：

  Prochiral discrimination by the biocatalyst Alcalase(R), an enzyme preparation of subtilisin Carlsberg, was used to effect enantio- and regioselective monohydrolysis of a variety of(RS)-2-substituted succinate diesters to afford the corresponding half esters in modest to excellent enantiomeric excesses (>99%). Exploitation of malonate chemistry, as well as recycling of the unhydrolyzed isomer from the enantioselective hydrolysis, has resulted in a process which is both practical and economical. (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(99)00330-4
• 作为产物：
  描述：

  在 lithium bromide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 以46%的产率得到2-(RS)-benzyl-1,4-butanedioic acid 4-(1,1-dimethylethyl) 1-methyl ester
  参考文献：
  名称：

  Chemo-enzymatic synthesis of chiral 2-substituted succinic acid derivatives

  摘要：

  Prochiral discrimination by the biocatalyst Alcalase(R), an enzyme preparation of subtilisin Carlsberg, was used to effect enantio- and regioselective monohydrolysis of a variety of(RS)-2-substituted succinate diesters to afford the corresponding half esters in modest to excellent enantiomeric excesses (>99%). Exploitation of malonate chemistry, as well as recycling of the unhydrolyzed isomer from the enantioselective hydrolysis, has resulted in a process which is both practical and economical. (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(99)00330-4

文献信息

• COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS FOR USE IN TREATING METABOLIC DISORDERS
  申请人：Hoveyda Hamid

  公开号：US20110230477A1

  公开（公告）日：2011-09-22

  The present invention is directed to novel compounds of formula (I) and their use in treating metabolic diseases.

  本发明涉及式（I）的新化合物及其在治疗代谢性疾病方面的应用。
• Compounds, pharmaceutical composition and methods for use in treating metabolic disorders
  申请人：Euroscreen S.A.

  公开号：EP2364297A1

  公开（公告）日：2011-09-14
• [EN] COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS FOR USE IN TREATING METABOLIC DISORDERS<br/>[FR] COMPOSÉS, COMPOSITION PHARMACEUTIQUE ET MÉTHODES POUR APPLICATION AU TRAITEMENT DE TROUBLES MÉTABOLIQUES
  申请人：EUROSCREEN SA

  公开号：WO2010066682A1

  公开（公告）日：2010-06-17

  The present invention is directed to novel compounds of formula (I) and their use in treating metabolic diseases.
• [EN] COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS FOR USE IN TREATING GASTROINTESTINAL DISORDERS<br/>[FR] COMPOSÉS, COMPOSITION PHARMACEUTIQUE ET PROCÉDÉS POUR UTILISATION DANS LE TRAITEMENT DE TROUBLES GASTRO-INTESTINAUX
  申请人：EUROSCREEN SA

  公开号：WO2011076732A1

  公开（公告）日：2011-06-30

  The present invention relates to compounds of formula (I) useful in treating and/or preventing gastrointestinal disorders.
• [EN] COMPOUNDS, PHARMACEUTICAL COMPOSITION AND METHODS FOR USE IN TREATING INFLAMMATORY DISEASES<br/>[FR] COMPOSÉS, COMPOSITION PHARMACEUTIQUE ET PROCÉDÉS POUR UTILISATION DANS LE TRAITEMENT DE MALADIES INFLAMMATOIRES
  申请人：EUROSCREEN SA

  公开号：WO2011076734A1

  公开（公告）日：2011-06-30

  The present invention relates to compounds of formula (I) (I) useful in treating and/or preventing inflammatory diseases.