2-异硫代氰酰基-4-(甲基硫代)丁酸乙酯 | 58511-07-2

• 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
• 中文名称: 2-异硫代氰酰基-4-(甲基硫代)丁酸乙酯
• 英文名称: 2-Isothiocyanato-4-methylsulfanyl-butyric acid ethyl ester
• 英文别名: Ethyl 2-isothiocyanato-4-(methylthio)butanoate；ethyl 2-isothiocyanato-4-methylsulfanylbutanoate
• CAS: 58511-07-2
• 化学式: C₈H₁₃NO₂S₂
• 分子量: 219.329
• InChiKey: PZIMADCJEIBHGU-UHFFFAOYSA-N

物化性质

• 沸点：
  328.6±37.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  13
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  96
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2930909090

反应信息

• 作为产物：
  描述：

  硫光气 、 DL-蛋氨酸乙酯盐酸盐 在 碳酸氢钠 作用下， 以 氯仿 、 水 为溶剂， 生成 2-异硫代氰酰基-4-(甲基硫代)丁酸乙酯
  参考文献：
  名称：

  Floch,L.; Kovac,S., Collection of Czechoslovak Chemical Communications, 1975, vol. 40, p. 2845 - 2854

  摘要：

  DOI：

文献信息

• PHASE 2 INDUCERS AND RELATED SIGNALING PATHWAYS PROTECT CARTILAGE AGAINST INFLAMMATION/INFECTION, APOPTOSIS AND STRESS
  申请人：Konstantopoulos Konstantinos

  公开号：US20100015085A1

  公开（公告）日：2010-01-21

  Disclosed herein are novel compounds, their use in the treatment and prevention of joint and/or cartilage inflammation that provide an alternative to the NSAIDS and selective COX-2 inhibitors by activating endogenous detoxifying cellular defense mechanisms that act to neutralize toxic cellular intermediate. These compounds are PPAR-alpha agonists and/or phase 2 gene activators.
• PHASE 2 INDUCERS AND RELATED SIGNALING PATHWAYS PROTECT CARTILAGE AGAINST INFLAMMATION, APOPTOSIS AND STRESS
  申请人：THE JOHNS HOPKINS UNIVERSITY

  公开号：US20160038485A1

  公开（公告）日：2016-02-11

  Disclosed herein are novel compounds, their use in the treatment and prevention of joint and/or cartilage inflammation that provide an alternative to the NSAIDS and selective COX-2 inhibitors by activating endogenous detoxifying cellular defense mechanisms that act to neutralize toxic cellular intermediate. These compounds are PPAR-alpha agonists and/or phase 2 gene activators.
• Floch,L.; Kovac,S., Collection of Czechoslovak Chemical Communications, 1975, vol. 40, p. 2845 - 2854
  作者：Floch,L.、Kovac,S.

  DOI：——

  日期：——