3,3-diethoxy-2-phenyl-propionic acid ethyl ester | 29969-65-1

• 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: 3,3-diethoxy-2-phenyl-propionic acid ethyl ester
• 英文别名: 3,3-Diaethoxy-2-phenyl-propionsaeure-aethylester；β.β-Diaethoxy-α-phenyl-propionsaeureaethylester；ethyl 3,3-diethoxy-2-phenylpropanoate
• CAS: 29969-65-1
• 化学式: C₁₅H₂₂O₄
• 分子量: 266.337
• InChiKey: SHNMUIAYUHDGNV-UHFFFAOYSA-N

物化性质

• 沸点：
  166-168 °C(Press: 20 Torr)
• 密度：
  1.043±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.73
• 重原子数：
  19.0
• 可旋转键数：
  8.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  44.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3,3-diethoxy-2-phenyl-propionic acid ethyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 Alpha-甲酰基苯乙酸乙酯
  参考文献：
  名称：

  1,2,3-Thiadiazole substituted pyrazolones as potent KDR/VEGFR-2 kinase inhibitors

  摘要：

  KDR kinase inhibition is considered to play an important role in regulating angiogenesis, which is vital for the survival and proliferation of tumor cells. Recently we disclosed a structure-based kinase inhibitor design strategy which led to the identification of a new class of VEGFR-2/KDR kinase inhibitors bearing heterocyclic substituted pyrazolones as the core template. Instability in a rat S9 preparation and poor iv PK profiles for most of these inhibitors necessitated exploration of new pyrazolones to identify new analogs with improved metabolic stability. Optimization of the heterocyclic moiety led to the identification of the thiadiazole series of pyrazolones (D) as potent VEGFR-2/KDR kinase inhibitors. SAR modifications, kinase selectivity profiling, and structural elements for improved PK properties were explored. Oral bioavailability up to 29% was achieved in the rat. Modeling results based on the Glide XP docking approach supported our postulation regarding the interaction of the lactam segment of the pyrazolones with the hinge region of the KDR kinase. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.054
• 作为产物：
  描述：

  Alpha-甲酰基苯乙酸乙酯 在 盐酸 作用下， 生成 3,3-diethoxy-2-phenyl-propionic acid ethyl ester
  参考文献：
  名称：

  Strukow, Zhurnal Obshchei Khimii, 1952, vol. 22, p. 1025,1033; engl. Ausg. S. 1077, 1083

  摘要：

  DOI：

文献信息

• Health Risks of Cigar Smoking
  作者：M. P. Stany

  DOI：10.1001/jama.284.18.2320

  日期：2000.11.8