methyl 1,2,3,4-thiatriazol-5-ylcarbamate | 1246857-82-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: methyl 1,2,3,4-thiatriazol-5-ylcarbamate
• 英文别名: methyl N-(thiatriazol-5-yl)carbamate
• CAS: 1246857-82-8
• 化学式: C₃H₄N₄O₂S
• 分子量: 160.156
• InChiKey: VZBRTUOIBRZORQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  105
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  异硫氰酰甲酸甲酯 在 sodium azide 作用下， 以 正己烷 、 水 为溶剂， 以75%的产率得到methyl 1,2,3,4-thiatriazol-5-ylcarbamate
  参考文献：
  名称：

  Synthesis and Investigation of 1,2,3,4-Thiatriazol-5-ylcarbamates

  摘要：

  Methyl 1,2,3,4-thiatriazol-5-ylcarbamate (2a), ethyl 1,2,3,4-thiatriazol-5-ylcarbamate (2b), 2-butyl 1,2,3,4-thiatriazol-5-ylcarbamate (2c), allyl 1,2,3,4-thiatriazol-5-ylcarbamate (2d), and 3-(1,2,3,4-thiatriazol-5-yl)oxazolidin-2-one (2e) were synthesized with high yields by the reaction of the corresponding carbon(isothiocyanatidic) acid, alkyl esters, and sodium azide in aqueous solution. The compounds were characterized by 1H, 13C, and 15N NMR, vibrational spectroscopy (IR), and single crystal X-ray diffraction. The thermal stability was investigated by differential scanning calorimetry.

  DOI：

  10.1080/10426500903299927

文献信息

• Synthesis and Investigation of 1,2,3,4-Thiatriazol-5-ylcarbamates
  作者：Thomas M. Klapötke、Stefan M. Sproll

  DOI：10.1080/10426500903299927

  日期：2010.7.30

  Methyl 1,2,3,4-thiatriazol-5-ylcarbamate (2a), ethyl 1,2,3,4-thiatriazol-5-ylcarbamate (2b), 2-butyl 1,2,3,4-thiatriazol-5-ylcarbamate (2c), allyl 1,2,3,4-thiatriazol-5-ylcarbamate (2d), and 3-(1,2,3,4-thiatriazol-5-yl)oxazolidin-2-one (2e) were synthesized with high yields by the reaction of the corresponding carbon(isothiocyanatidic) acid, alkyl esters, and sodium azide in aqueous solution. The compounds were characterized by 1H, 13C, and 15N NMR, vibrational spectroscopy (IR), and single crystal X-ray diffraction. The thermal stability was investigated by differential scanning calorimetry.