2-(1-methylguanidino)propanoic acid | 35404-52-5

• 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
• 英文名称: 2-(1-methylguanidino)propanoic acid
• 英文别名: N-methyl-N-amidinoalanine；N-methylguanidinopropionic acid；D,L-N-Methyl-N-amidino-alanin；DL-N-Methyl-N-amidinoalanin；N-(Aminoiminomethyl)-N-methylalanine；2-[carbamimidoyl(methyl)amino]propanoic acid
• CAS: 35404-52-5
• 化学式: C₅H₁₁N₃O₂
• mdl: MFCD19204319
• 分子量: 145.161
• InChiKey: LWYWAUJJEVGBLG-UHFFFAOYSA-N

物化性质

• 沸点：
  273.6±42.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  90.4
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(1-methylguanidino)propanoic acid 以 水 为溶剂， 生成 1,5-dimethyl-2-amino-2-imidazolin-4-one
  参考文献：
  名称：

  Carbon-13 nuclear magnetic resonance studies of creatine, creatinine and some of their analogs

  摘要：

  AbstractCreatine (N‐methyl‐N‐amidinoglycine), creatinine (1‐methyl‐2‐aminoimidazolin‐4‐one) and a series of 38 of their close structural analogs have been examined using natural abundance 13C NMR spectroscopy at 25.16 MHz. Both proton‐coupled and proton noise‐decoupled spectra were recorded. Unequivocal assignments of the carbon resonances could be made in the vast majority of cases. Both 13C NMR chemical shifts and 1J(CH) values can be used to characterize and to differentiate readily between analogs of creatine and analogs of creatinine. For example, the 1J(CH) coupling constants for the α‐carbons of the acyclic creatine analogs were all in the 140–142 Hz range, whereas the corresponding coupling constants for the related, cyclized creatinine analogs were all in the 150–152 Hz range.

  DOI：

  10.1002/mrc.1270130202
• 作为产物：
  描述：

  N-Methylalanin 、 氰胺 在 ammonium hydroxide 作用下， 生成 2-(1-methylguanidino)propanoic acid
  参考文献：
  名称：

  关于肌酸激酶的特异性。与肌酸相关的新糖氰胺和糖胺类似物。

  摘要：

  DOI：

  10.1021/ja00750a038

文献信息

• Specificity of creatine kinase. New glycocyamines and glycocyamine analogs related to creatine
  作者：Gerald L. Rowley、Arno L. Greenleaf、George L. Kenyon

  DOI：10.1021/ja00750a038

  日期：1971.10
• Carbon-13 nuclear magnetic resonance studies of creatine, creatinine and some of their analogs
  作者：Robert F. Dietrich、Michael A. Marletta、George L. Kenyon

  DOI：10.1002/mrc.1270130202

  日期：1980.2

  AbstractCreatine (N‐methyl‐N‐amidinoglycine), creatinine (1‐methyl‐2‐aminoimidazolin‐4‐one) and a series of 38 of their close structural analogs have been examined using natural abundance 13C NMR spectroscopy at 25.16 MHz. Both proton‐coupled and proton noise‐decoupled spectra were recorded. Unequivocal assignments of the carbon resonances could be made in the vast majority of cases. Both 13C NMR chemical shifts and 1J(CH) values can be used to characterize and to differentiate readily between analogs of creatine and analogs of creatinine. For example, the 1J(CH) coupling constants for the α‐carbons of the acyclic creatine analogs were all in the 140–142 Hz range, whereas the corresponding coupling constants for the related, cyclized creatinine analogs were all in the 150–152 Hz range.