1-(Methylimonio)-1-(methylthio)-methansulfonat | 63299-68-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: 1-(Methylimonio)-1-(methylthio)-methansulfonat
• 英文别名: Methylimino(methylsulfanyl)methanesulfonic acid
• CAS: 63299-68-3
• 化学式: C₃H₇NO₃S₂
• 分子量: 169.225
• InChiKey: RKEHKIPVFNPRBT-UHFFFAOYSA-N

物化性质

• 熔点：
  167-173 °C (decomp)
• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(Methylimonio)-1-(methylthio)-methansulfonat 、 2-(((5-甲基-1H-咪唑-4-基)甲基)硫代)乙胺 以 乙腈 为溶剂， 反应 1.0h， 以19%的产率得到thio>ethyl>amidino>sulfonic acid
  参考文献：
  名称：

  Zwitterionic analogs of cimetidine as H2 receptor antagonists

  摘要：

  A series of analogues of the H2 receptor histamine antagonist cimetidine have been synthesized in which the dipolar cyanoguanidine group has been replaced by a number of zwitterionic moieties. Although none of the compounds is more effective than cimetidine in blocking histamine-stimulated tachycardia on the isolated guinea pig atrium, the activities of most of the compounds possessing rigid dipoles can be accounted for on the basis of dipole orientation relative to the common side chain and by considering the active species in each case to be the zwitterion. These findings are in general agreement with those found for analogues having conjugated groups as dipoles.

  DOI：

  10.1021/jm00390a006
• 作为产物：
  描述：

  异硫氰酸甲酯 、 硫酸二甲酯 生成 1-(Methylimonio)-1-(methylthio)-methansulfonat
  参考文献：
  名称：

  Walter,W.; Rohloff,C., Justus Liebigs Annalen der Chemie, 1977, p. 491 - 497

  摘要：

  DOI：

文献信息

• Walter,W.; Rohloff,C., Justus Liebigs Annalen der Chemie, 1977, p. 491 - 497
  作者：Walter,W.、Rohloff,C.

  DOI：——

  日期：——
• Zwitterionic analogs of cimetidine as H2 receptor antagonists
  作者：Rodney C. Young、C. Robin Ganellin、Michael J. Graham、Robert C. Mitchell、Michael L. Roantree、Zev Tashma

  DOI：10.1021/jm00390a006

  日期：1987.7

  A series of analogues of the H2 receptor histamine antagonist cimetidine have been synthesized in which the dipolar cyanoguanidine group has been replaced by a number of zwitterionic moieties. Although none of the compounds is more effective than cimetidine in blocking histamine-stimulated tachycardia on the isolated guinea pig atrium, the activities of most of the compounds possessing rigid dipoles can be accounted for on the basis of dipole orientation relative to the common side chain and by considering the active species in each case to be the zwitterion. These findings are in general agreement with those found for analogues having conjugated groups as dipoles.