6-mercapto-3-methylbenzoxazolin-2-one | 1248603-88-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 英文名称: 6-mercapto-3-methylbenzoxazolin-2-one
• 英文别名: 3-methyl-6-sulfanyl-1,3-benzoxazol-2-one
• CAS: 1248603-88-4
• 化学式: C₈H₇NO₂S
• 分子量: 181.215
• InChiKey: PQRFATOWEPGSIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  30.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-甲基-2-氧代-2,3-二氢-1,3-苯并唑-6-磺酰氯 在 盐酸 、 tin(II) chloride dihdyrate 作用下， 以 水 为溶剂， 反应 4.0h， 以63%的产率得到6-mercapto-3-methylbenzoxazolin-2-one
  参考文献：
  名称：

  Benzazoles. 4. Synthesis and chemical reactions of 6-chlorosulfonylbenzoxazolin-2-ones

  摘要：

  The corresponding 6-chlorosulfonyl derivatives were synthesized from benzoxazolin-2-one and its 3-methyl derivative by treatment with chlorosulfonic acid. By treatment of the compounds obtained with water and other nucleophilic reagents (aliphatic and heterocyclic amines) 2-oxobenzoxazoline-6-sulfonic acids and a series of their amides were obtained, while reduction with SnCl2 center dot 2H(2)O gave 6-mercaptobenzoxazolin-2-ones.

  DOI：

  10.1007/s10593-011-0724-1

文献信息

• Benzazoles. 4. Synthesis and chemical reactions of 6-chlorosulfonylbenzoxazolin-2-ones
  作者：M. E. Karimova、D. A. Dushamov、R. Sh. Kuryazov、N. S. Mukhamedov

  DOI：10.1007/s10593-011-0724-1

  日期：2011.4

  The corresponding 6-chlorosulfonyl derivatives were synthesized from benzoxazolin-2-one and its 3-methyl derivative by treatment with chlorosulfonic acid. By treatment of the compounds obtained with water and other nucleophilic reagents (aliphatic and heterocyclic amines) 2-oxobenzoxazoline-6-sulfonic acids and a series of their amides were obtained, while reduction with SnCl2 center dot 2H(2)O gave 6-mercaptobenzoxazolin-2-ones.