Ethyl (+/-)-3-hydroxy-4-(4-methoxyphenyl)-3-phenylbutanoate | 193533-30-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: Ethyl (+/-)-3-hydroxy-4-(4-methoxyphenyl)-3-phenylbutanoate
• 英文别名: ethyl 3-hydroxy-4-(4-methoxyphenyl)-3-phenylbutanoate
• CAS: 193533-30-1
• 化学式: C₁₉H₂₂O₄
• 分子量: 314.381
• InChiKey: HAZFZZBWLNKKQE-UHFFFAOYSA-N

物化性质

• 沸点：
  468.2±45.0 °C(Predicted)
• 密度：
  1.143±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  23
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Ethyl (+/-)-3-hydroxy-4-(4-methoxyphenyl)-3-phenylbutanoate 在 三乙基硅烷 、 三氯化铝 、 三氟化硼乙醚 、 乙硫醇 作用下， 以 二氯甲烷 为溶剂， 生成 ethyl (+/-)-4-(4-hydroxyphenyl)-3-phenylbutanoate
  参考文献：
  名称：

  Phenylbutyrates as potent, orally bioavailable vitronectin receptor (integrin αvβ3) antagonists

  摘要：

  In our continuing efforts to identify small molecule vitronectin receptor antagonists, we have discovered a series of phenylbutyrate derivatives, exemplified by 16, which have good potency and excellent oral bioavailability (approximately 100% in rats). This new series is derived conceptually from opening of the seven-membered ring of SB-265123. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00102-1
• 作为产物：
  描述：

  2-(4-甲氧基苯基)-1-苯基乙酮 、 乙酸乙酯 在 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 以96%的产率得到Ethyl (+/-)-3-hydroxy-4-(4-methoxyphenyl)-3-phenylbutanoate
  参考文献：
  名称：

  Phenylbutyrates as potent, orally bioavailable vitronectin receptor (integrin αvβ3) antagonists

  摘要：

  In our continuing efforts to identify small molecule vitronectin receptor antagonists, we have discovered a series of phenylbutyrate derivatives, exemplified by 16, which have good potency and excellent oral bioavailability (approximately 100% in rats). This new series is derived conceptually from opening of the seven-membered ring of SB-265123. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00102-1

文献信息

• Vitronectin Receptor Antagonists
  申请人：SmithKline Beecham Corporation

  公开号：US20020147334A1

  公开（公告）日：2002-10-10

  Compounds of the formula (1) are disclosed which are vitronectin receptor antagonists and are useful in the treatment of osteoporosis: 1

  公式（1）的化合物被披露为Vitronectin受体拮抗剂，并且在骨质疏松症的治疗中有用：1
• VITRONECTIN RECEPTOR ANTAGONISTS
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：EP0869787A1

  公开（公告）日：1998-10-14
• EP0869787A4
  申请人：——

  公开号：EP0869787A4

  公开（公告）日：1999-03-24
• [EN] VITRONECTIN RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RECEPTEUR DE LA VITRONECTINE
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：WO1997024119A1

  公开（公告）日：1997-07-10

  (EN) Compounds of formulae (I-V) are disclosed which are vitronectin receptor antagonists and are useful in the treatment of osteoporosis.(FR) Composés des formules (I-V) constituant des antagonistes du récepteur de la vitronectine utiles pour le traitement de l'ostéoporose.
• Phenylbutyrates as potent, orally bioavailable vitronectin receptor (integrin αvβ3) antagonists
  作者：William H Miller、Peter J Manley、Russell D Cousins、Karl F Erhard、Dirk A Heerding、Chet Kwon、Stephen T Ross、James M Samanen、Dennis T Takata、Irene N Uzinskas、Catherine C.K Yuan、R.Curtis Haltiwanger、Catherine J Gress、Michael W Lark、Shing-Mei Hwang、Ian E James、David J Rieman、Robert N Willette、Tian-Li Yue、Leonard M Azzarano、Kevin L Salyers、Brian R Smith、Keith W Ward、Kyung O Johanson、William F Huffman

  DOI：10.1016/s0960-894x(03)00102-1

  日期：2003.4

  In our continuing efforts to identify small molecule vitronectin receptor antagonists, we have discovered a series of phenylbutyrate derivatives, exemplified by 16, which have good potency and excellent oral bioavailability (approximately 100% in rats). This new series is derived conceptually from opening of the seven-membered ring of SB-265123. (C) 2003 Elsevier Science Ltd. All rights reserved.