(5,7-dihydroxy-2-oxo-2H-chromen-4-yl)-acetic acid | 92422-76-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: (5,7-dihydroxy-2-oxo-2H-chromen-4-yl)-acetic acid
• 英文别名: (5,7-Dihydroxy-2-oxo-2H-chromen-4-yl)-essigsaeure；4-Carboxymethyl-5,7-dihydroxy-cumarin；2-(5,7-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid；2-(5,7-dihydroxy-2-oxochromen-4-yl)acetic acid
• CAS: 92422-76-9
• 化学式: C₁₁H₈O₆
• mdl: MFCD02673810
• 分子量: 236.181
• InChiKey: WVYIHVIEQRZMLS-UHFFFAOYSA-N

物化性质

• 沸点：
  620.3±43.0 °C(Predicted)
• 密度：
  1.638±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  104
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (5,7-dihydroxy-2-oxo-2H-chromen-4-yl)-acetic acid 生成 alkaline earth salt of/the/ methylsulfuric acid
  参考文献：
  名称：

  Dey, Journal of the Chemical Society, 1915, vol. 107, p. 1637

  摘要：

  DOI：
• 作为产物：
  描述：

  间苯三酚 、 1,3-丙酮二羧酸 在 硫酸 作用下， 生成 (5,7-dihydroxy-2-oxo-2H-chromen-4-yl)-acetic acid
  参考文献：
  名称：

  Dey, Journal of the Chemical Society, 1915, vol. 107, p. 1637

  摘要：

  DOI：

文献信息

• Synthesis and rat lens aldose reductase inhibitory activity of some benzopyran-2-ones
  作者：Abram N. Brubaker、Jack De Ruiter、William L. Whitmer

  DOI：10.1021/jm00156a031

  日期：1986.6

  A number of 4,7-disubstituted benzopyran-2-ones were synthesized and evaluated for crude rat lens aldose reductase inhibitory activity. Substituents on position 4 included CH3, CO2H, CH2CO2H, CH = CHCO2H, and CH2CH2CO2H. The aromatic substituents included OH, OCH3, OCOCH3, CH2CH3, and Cl. Also included in the study were 3-oxo-3H-naphtho[2,1-b]pyran-1-acetic, 2-oxo-2H-naphtho[1,2-b]pyran-4-acetic, and 1-naphthylacetic acids. The benzopyran and naphthopyran derivatives were prepared by the classical von Pechmann reaction. General structure-activity relationships reveal that optimal enzyme inhibitory activity is displayed by those compounds possessing the acetic acid moiety. For example, the most potent derivative, 3-oxo-3H-naphtho[2,1-b]pyran-1-acetic acid with an IC50 of 0.020 microM, is as potent as sorbinil (IC50 = 0.017 microM) in the crude rat lens aldose reductase assay.
• PAPD5 INHIBITORS AND METHODS OF USE THEREOF
  申请人：Children`s Medical Center Corporation

  公开号：US20210177827A1

  公开（公告）日：2021-06-17

  The disclosure relates to compounds that are, e.g., PAP Associated Domain Containing 5 (PAPD5) inhibitors and methods of use thereof.
• Dey, Journal of the Chemical Society, 1915, vol. 107, p. 1637
  作者：Dey

  DOI：——

  日期：——