4-(4-hydroxybenzyl)-2,2-dimethyl-5-oxo-2,5-dihydrooxazole 3-oxide | 1369950-30-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 4-(4-hydroxybenzyl)-2,2-dimethyl-5-oxo-2,5-dihydrooxazole 3-oxide
• 英文别名: 4-[(4-Hydroxyphenyl)methyl]-2,2-dimethyl-3-oxido-1,3-oxazol-3-ium-5-one；4-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-3-oxido-1,3-oxazol-3-ium-5-one
• CAS: 1369950-30-0
• 化学式: C₁₂H₁₃NO₄
• 分子量: 235.24
• InChiKey: CHQFJWROKSPWBP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  75.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  aspergillusol A 、 丙酮 反应 18.0h， 以99%的产率得到4-(4-hydroxybenzyl)-2,2-dimethyl-5-oxo-2,5-dihydrooxazole 3-oxide
  参考文献：
  名称：

  Nitrone formation in phosphate buffer and aqueous solutions: novel chemistry inspired by a natural product

  摘要：

  Nitrones are formed from the reaction of aspergillusol A (1) and a ketone/aldehyde in phosphate buffer and aqueous solutions with pH ranges of 6.8-8.6, resembling physiological conditions. The reaction of 1 with 1-substituted cyclohexanones gave the (1'S*,2'R*)-isomer, diastereoselectively. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.02.046

文献信息

• Nitrone formation in phosphate buffer and aqueous solutions: novel chemistry inspired by a natural product
  作者：Acharavadee Pansanit、Nattha Ingavat、Thammarat Aree、Chulabhorn Mahidol、Somsak Ruchirawat、Prasat Kittakoop

  DOI：10.1016/j.tetlet.2012.02.046

  日期：2012.4

  Nitrones are formed from the reaction of aspergillusol A (1) and a ketone/aldehyde in phosphate buffer and aqueous solutions with pH ranges of 6.8-8.6, resembling physiological conditions. The reaction of 1 with 1-substituted cyclohexanones gave the (1'S*,2'R*)-isomer, diastereoselectively. (C) 2012 Elsevier Ltd. All rights reserved.