3,4-Dimethyl-1,2-oxazol-5-ol | 29279-99-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3,4-Dimethyl-1,2-oxazol-5-ol
• 英文别名: 3,4-dimethylisoxazol-5-ol；3,4-dimethyl-2H-isoxazol-5-one；3,4-Dimethyl-Δ³-isoxazolin-5-on；5-Hydroxy-3,4-dimethyl-isoxazol
• CAS: 29279-99-0
• 化学式: C₅H₇NO₂
• 分子量: 113.116
• InChiKey: RQYJNMXWQXTXEC-UHFFFAOYSA-N

物化性质

• 沸点：
  233.9±35.0 °C(Predicted)
• 密度：
  1.172±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.0
• 重原子数：
  8.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  46.26
• 氢给体数：
  1.0
• 氢受体数：
  3.0

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  重氮甲烷 、 3,4-Dimethyl-1,2-oxazol-5-ol 以 乙醚 为溶剂， 反应 0.08h， 生成 3,4-Dimethyl-5-methoxy-isoxazol
  参考文献：
  名称：

  具有五元环的杂芳族化合物的互变异构体-I：5-羟基异恶唑-异恶唑-5-酮

  摘要：

  红外光谱和紫外光谱表明，3,4-二甲基-5-羟基异恶唑存在于水溶液和氯仿溶液中，并且以OH形式存在于固相中。且溶液中CH和NH的混合物形式存在3-苯基-，4-溴-3-苯基-和4-甲基-3-苯基-异恶唑-5-酮，NH的比例随溶剂的极性。记录了异恶唑及其某些衍生物的碱性。异恶唑-5-酮是与羧酸相当强度的酸。

  DOI：

  10.1016/0040-4020(61)80097-5
• 作为产物：
  描述：

  磺胺异噁唑 在 水 、 dioxide titanium 作用下， 生成 5-氨基-3,4-二甲基异唑 、 3,4-Dimethyl-1,2-oxazol-5-ol
  参考文献：
  名称：

  Photocatalytic degradation kinetics and mechanism of environmental pharmaceuticals in aqueous suspension of TiO2: A case of sulfa drugs

  摘要：

  The photocatalytic degradation kinetics of three sulfa pharmaceuticals has been investigated in TiO2 aqueous suspension The disappearance of these three compounds follows a pseudo-first-order kinetics according to the Langmuir-Hinshelwood (L-H) model The effects of catalyst amount, initial pH value, and initial concentration of each substrate on the photocatalytic degradation rates were measured in detail It was observed that the surface reaction on TiO2 played an important role in the degradation of sulfa pharmaceuticals, and the further study of reactive oxygen species (ROSs) indicated that both photohole (h(+)) and especial hydroxyl radical (*OH), were responsible for the major degradation of sulfa pharmaceuticals. The fates of the sulfur and nitrogen elements in various sulfa pharmaceuticals as well as total organic carbon (TOC) were examined following their photocatalytic transformation The data showed that all three pharmaceuticals could be completely mineralized into CO2, H2O and inorganic ions within 240 mm. These results indicated that many intermediates were produced during the photocatalytic transformation of sulfa pharmaceuticals process. Based on the identified intermediates, two tentative degradation pathways for the photocatalytic degradation of sulfa pharmaceuticals were proposed, for example hydroxylation addition to parent pharmaceuticals and the cleavage of S-N bond from the sulfaniline attacked by photohole (C) 2010 Elsevier B V All rights reserved.

  DOI：

  10.1016/j.cattod.2010.02.068

文献信息

• The tautomerism of heteroaromatic compounds with five-membered rings—I
  作者：A.J. Boulton、A.R. Katritzky

  DOI：10.1016/0040-4020(61)80097-5

  日期：1961.1

  Infra-red and ultra-violet spectra show that 3,4-dimethyl-5-hydroxyisoxazole exists in aqueous and chloroform solution, and in the solid phase in the OH form; and that 3-phenyl-, 4-bromo-3-phenyl-, and 4-methyl-3-phenyl-isoxazol-5-ones exist as mixtures of the CH and NH forms in solution, the proportion of the NH form increasing with the polarity of the solvent. The basicities of isoxazole and some

  红外光谱和紫外光谱表明，3,4-二甲基-5-羟基异恶唑存在于水溶液和氯仿溶液中，并且以OH形式存在于固相中。且溶液中CH和NH的混合物形式存在3-苯基-，4-溴-3-苯基-和4-甲基-3-苯基-异恶唑-5-酮，NH的比例随溶剂的极性。记录了异恶唑及其某些衍生物的碱性。异恶唑-5-酮是与羧酸相当强度的酸。
• Photocatalytic degradation kinetics and mechanism of environmental pharmaceuticals in aqueous suspension of TiO2: A case of sulfa drugs
  作者：Hai Yang、Guiying Li、Taicheng An、Yanpeng Gao、Jiamo Fu

  DOI：10.1016/j.cattod.2010.02.068

  日期：2010.8

  The photocatalytic degradation kinetics of three sulfa pharmaceuticals has been investigated in TiO2 aqueous suspension The disappearance of these three compounds follows a pseudo-first-order kinetics according to the Langmuir-Hinshelwood (L-H) model The effects of catalyst amount, initial pH value, and initial concentration of each substrate on the photocatalytic degradation rates were measured in detail It was observed that the surface reaction on TiO2 played an important role in the degradation of sulfa pharmaceuticals, and the further study of reactive oxygen species (ROSs) indicated that both photohole (h(+)) and especial hydroxyl radical (*OH), were responsible for the major degradation of sulfa pharmaceuticals. The fates of the sulfur and nitrogen elements in various sulfa pharmaceuticals as well as total organic carbon (TOC) were examined following their photocatalytic transformation The data showed that all three pharmaceuticals could be completely mineralized into CO2, H2O and inorganic ions within 240 mm. These results indicated that many intermediates were produced during the photocatalytic transformation of sulfa pharmaceuticals process. Based on the identified intermediates, two tentative degradation pathways for the photocatalytic degradation of sulfa pharmaceuticals were proposed, for example hydroxylation addition to parent pharmaceuticals and the cleavage of S-N bond from the sulfaniline attacked by photohole (C) 2010 Elsevier B V All rights reserved.