(6-methyl-2-oxo-2H-chromen-4-yl)-acetic acid methyl ester | 105904-07-2

• 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: (6-methyl-2-oxo-2H-chromen-4-yl)-acetic acid methyl ester
• 英文别名: (6-methyl-2-oxo-2H-chromen-4-yl)-acetic acid methyl ester；(6-Methyl-2-oxo-2H-chromen-4-yl)-essigsaeure-methylester
• CAS: 105904-07-2
• 化学式: C₁₃H₁₂O₄
• 分子量: 232.236
• InChiKey: JCJDCAQYAOMQDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.82
• 重原子数：
  17.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  56.51
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (6-methyl-2-oxo-2H-chromen-4-yl)-acetic acid methyl ester 在 一水合肼 作用下， 生成 4-(6-methylcoumarin)acetohydrazide
  参考文献：
  名称：

  Synthesis, anti-tubercular activity and 3D-QSAR study of coumarin-4-acetic acid benzylidene hydrazides

  摘要：

  A set of 25 coumarin-4-acetic acid benzylidene hydrazides were synthesized and characterized by NMR, IR and mass spectroscopic techniques. The compounds were evaluated for their anti-tubercular activity against Mycobacterium tuberculosis H(37)Rv strain using the BACTEC 460 system to determine percentage inhibition. To understand the relationship between structure and activity, a 3D-QSAR analysis has been carried out by Comparative Molecular Field Analysis (CoMFA). Several statistically significant CoMFA models were generated. The CoMFA model generated with database alignment was the best in terms of overall statistics. The CoMFA contours provide a good insight into the structure activity relationships of the compounds reported herein. (C) 2008 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2008.01.016
• 作为产物：
  描述：

  1,3-丙酮二羧酸 在 硫酸 作用下， 生成 (6-methyl-2-oxo-2H-chromen-4-yl)-acetic acid methyl ester
  参考文献：
  名称：

  Mashelkar; Audi, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2006, vol. 45, # 4, p. 967 - 971

  摘要：

  DOI：

文献信息

• Dimerization Reactions in Sunlight. V.¹ Photodimerization of Substituted Coumarins
  作者：AHMED MUSTAFA、MOHAMED KAMEL、MOHAMED ALI ALLAM

  DOI：10.1021/jo01359a008

  日期：1957.8