2-Hexyl-2-phenyl-malonic acid dimethyl ester | 21490-51-7

• 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-Hexyl-2-phenyl-malonic acid dimethyl ester
• CAS: 21490-51-7
• 化学式: C₁₇H₂₄O₄
• 分子量: 292.375
• InChiKey: GTPZFGISBRDKAT-UHFFFAOYSA-N

物化性质

• 沸点：
  363.199±22.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.049±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.24
• 重原子数：
  21.0
• 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：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  尿素 、 2-Hexyl-2-phenyl-malonic acid dimethyl ester 在 magnesium methanolate 作用下， 以 甲醇 为溶剂， 生成 5-己基-5-苯基六氢嘧啶-2,4,6-三酮
  参考文献：
  名称：

  Novel 5,5-disubstitutedpyrimidine-2,4,6-triones as selective MMP inhibitors

  摘要：

  The 5.5-disubstitutedpyrimidine-2,4.6-trione represent a new class of MIL IP inhibitors showing selectivity for the gelatinases A and B, collagenase-3, and human neutrophil collagenase. The SAR presented here is in good agreement with an X-ray structure of compound 5 bound to the catalytic domain of stromelysin-1. While of the barbiturate structural class, compound 5 did not show any toxic or sedative effects. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00104-4
• 作为产物：
  描述：

  苯乙酸甲酯 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 2-Hexyl-2-phenyl-malonic acid dimethyl ester
  参考文献：
  名称：

  Novel 5,5-disubstitutedpyrimidine-2,4,6-triones as selective MMP inhibitors

  摘要：

  The 5.5-disubstitutedpyrimidine-2,4.6-trione represent a new class of MIL IP inhibitors showing selectivity for the gelatinases A and B, collagenase-3, and human neutrophil collagenase. The SAR presented here is in good agreement with an X-ray structure of compound 5 bound to the catalytic domain of stromelysin-1. While of the barbiturate structural class, compound 5 did not show any toxic or sedative effects. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00104-4