4-(5-ethyl-2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-pentanoic acid | 18523-97-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4-(5-ethyl-2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-pentanoic acid
• 英文别名: 4-(5-ethyl-2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-valeric acid；4-(5-Aethyl-2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-valeriansaeure；5-Ethyl-5-(1-methyl-3-carboxypropyl)-barbituric acid；4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)pentanoic acid
• CAS: 18523-97-2
• 化学式: C₁₁H₁₆N₂O₅
• 分子量: 256.258
• InChiKey: IDYGLOWEWIFARH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  113
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  5-ethyl-5-(1-methyl-pent-4-enyl)-barbituric acid 在 双氧水 、 臭氧 作用下， 生成 4-(5-ethyl-2,4,6-trioxo-hexahydro-pyrimidin-5-yl)-pentanoic acid
  参考文献：
  名称：

  5-Ethyl-5-(1-methyl-3-carboxypropyl)-2-barbituric Acid and its Thio Analog. Metabolites from Pentobarbital and Thiopental

  摘要：

  DOI：

  10.1021/ja01118a014

文献信息

• METHODS FOR USING HUMAN EMBRYONIC STEM CELLS TO EVALUATE TOXICITY OF PHARMACEUTICAL COMPOUNDS & OTHER CHEMICALS
  申请人：WISCONSIN ALUMNI RESEARCH FOUNDATION

  公开号：EP2013619B1

  公开（公告）日：2017-10-11
• Reagents and Methods for Using Human Embryonic Stem Cells to Evaluate Toxicity of Pharmaceutical Compounds and Other Chemicals
  申请人：Cezar G. Gabriela

  公开号：US20070248947A1

  公开（公告）日：2007-10-25

  The invention provides biomarker profiles of cellular metabolites and methods for screening chemical compounds including pharmaceutical agents, lead and candidate drug compounds and other chemicals using human embryonic stem cells (hESC) or lineage-specific cells produced therefrom. The inventive methods are useful for testing toxicity, particularly developmental toxicity and detecting teratogenic effects of such chemical compounds.
• US20140255969A1
  申请人：——

  公开号：US20140255969A1

  公开（公告）日：2014-09-11
• 5-Ethyl-5-(1-methyl-3-carboxypropyl)-2-barbituric Acid and its Thio Analog. Metabolites from Pentobarbital and Thiopental
  作者：Harry B. Wood、E. C. Horning

  DOI：10.1021/ja01118a014

  日期：1953.11