dimethyl (4-hydroxyphenyl)methylmalonate | 556052-11-0

• 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: dimethyl (4-hydroxyphenyl)methylmalonate
• 英文别名: Dimethyl 2-(4-hydroxyphenyl)-2-methylpropanedioate
• CAS: 556052-11-0
• 化学式: C₁₂H₁₄O₅
• 分子量: 238.24
• InChiKey: ZAXNQBRWTZZGPC-UHFFFAOYSA-N

物化性质

• 沸点：
  342.9±27.0 °C(Predicted)
• 密度：
  1.224±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  dimethyl (4-hydroxyphenyl)methylmalonate 在 sodium methylate 、 caesium carbonate 作用下， 以 甲醇 、 二甲基亚砜 为溶剂， 生成 5-methyl-5-{4-[(2-methyl-4-quinolinyl)methoxy]phenyl}-2,4,6(1H, 3H, 5H)-pyrimidinetrione
  参考文献：
  名称：

  Non-hydroxamate 5-phenylpyrimidine-2,4,6-trione derivatives as selective inhibitors of tumor necrosis factor-α converting enzyme

  摘要：

  New inhibitors of tumor necrosis factor-a converting enzyme (TACE) were discovered with a pyrimidine-2,4,6-trione in place of the commonly used hydroxamic acid. These non-hydroxamate TACE inhibitors were developed by incorporating a 4-(2methyl-4-quinolinylmethoxy)phenyl group, an optimized TACE selective P1' group. Several leads were identified with IC50 values around 100 nM in a porcine TACE assay and selective over MMP-1, -2, -9, -13, and aggrecanase. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.04.039
• 作为产物：
  描述：

  2-(4-Benzyloxy-phenyl)-2-methyl-malonic acid dimethyl ester 在 palladium dihydroxide 氢气 作用下， 以 甲醇 为溶剂， 以100%的产率得到dimethyl (4-hydroxyphenyl)methylmalonate
  参考文献：
  名称：

  Non-hydroxamate 5-phenylpyrimidine-2,4,6-trione derivatives as selective inhibitors of tumor necrosis factor-α converting enzyme

  摘要：

  New inhibitors of tumor necrosis factor-a converting enzyme (TACE) were discovered with a pyrimidine-2,4,6-trione in place of the commonly used hydroxamic acid. These non-hydroxamate TACE inhibitors were developed by incorporating a 4-(2methyl-4-quinolinylmethoxy)phenyl group, an optimized TACE selective P1' group. Several leads were identified with IC50 values around 100 nM in a porcine TACE assay and selective over MMP-1, -2, -9, -13, and aggrecanase. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.04.039

文献信息

• Quinoline derivatives and medicinal use thereof
  申请人：——

  公开号：US20030212100A1

  公开（公告）日：2003-11-13

  A quinoline derivative represented by the following formula (1): 1 allows PPAR&agr; or &ggr; which is an intranuclear transcription factor, to function strongly and is low in toxicity. By using this compound as an active ingredient, there can be provided a preventive or therapeutic agent for various diseases related to PPAR&agr; or &ggr;.

  由以下式（1）表示的喹啉衍生物，可以使作为细胞核转录因子的PPAR&agr;或&ggr;功能强大且毒性低。通过使用这种化合物作为活性成分，可以提供与PPAR&agr;或&ggr;相关的各种疾病的预防或治疗剂。