3-bromo-5-hydroxy-4-methoxyphenylacetic acid methyl ester

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 3-bromo-5-hydroxy-4-methoxyphenylacetic acid methyl ester
• 英文别名: methyl 2-(3-bromo-5-hydroxy-4-methoxyphenyl)acetate；Qabmwyherqjvht-uhfffaoysa-
• 化学式: C₁₀H₁₁BrO₄
• 分子量: 275.099
• InChiKey: QABMWYHERQJVHT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-bromo-5-hydroxy-4-methoxyphenylacetic acid methyl ester 在 盐酸 作用下， 反应 4.0h， 生成 2-(3-bromo-5-hydroxy-4-methoxyphenyl)acetic acid
  参考文献：
  名称：

  Bromophenol Derivatives from the Red Alga Rhodomela confervoides

  摘要：

  Eight new bromophenol derivatives, 2,3-dibromo-4,5-dihydroxybenzyl methyl sulfoxide (1), 4-(2,3-dibromo-4,5-dihydroxyphenyl)-3-butene-2-one (2), 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propionic acid (3), 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propionic acid methyl ester (4), 2-phenyl-3-(2,3-dibromo-4,5-dihydroxyphenyl)propionic acid (5), 4'-methoxy-2",3',3"-tribromo-4",5',5"-trihydroxydiphenylacetic acid (6), and 3-bromo-5-hydroxy-4-methoxyphenylacetic acid (7) and its methyl ester (8), together with a known bromophenol, 3-bromo-5-hydroxy4-methoxybenzoic acid (9), were isolated from the red alga Rhodomela confervoides. Their structures were elucidated by spectroscopic methods including IR, EIMS, FABMS, ESIMS, HRFABMS, HRESIMS, 1D and 2D NMR, and single-crystal X-ray structure analysis. Compounds 1-4, 8, and 9 were found inactive against several human cancer cell lines and microorganisms.

  DOI：

  10.1021/np030546+

表征谱图