N-methylguanidine nitrate | 546-82-7

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 英文名称: N-methylguanidine nitrate
• 英文别名: methylguanidinium nitrate；Methylguanidinium-nitrat；Methyl-guanidin; Nitrat；methylguanidine nitrate；guanidinomethane*HNO3；Guanidine, methyl-, mononitrate；2-methylguanidine;nitric acid
• CAS: 546-82-7
• 化学式: C₂H₇N₃*HNO₃
• mdl: MFCD00068581
• 分子量: 136.111
• InChiKey: YPHRUNNJDBFKHK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.96
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  130
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 海关编码：
  2925290090

反应信息

• 作为反应物：
  描述：

  3-苯丙酸乙酯 、 N-methylguanidine nitrate 在 sodium ethanolate 作用下， 生成 3-phenyl-propionic acid methylcarbamimidoyl-amide
  参考文献：
  名称：

  Goerdeler,J.; Mertens,P., Chemische Berichte, 1970, vol. 103, p. 1805 - 1814

  摘要：

  DOI：

文献信息

• 2-Anilino-4-(thiazol-5-yl)pyrimidine CDK Inhibitors:  Synthesis, SAR Analysis, X-ray Crystallography, and Biological Activity
  作者：Shudong Wang、Christopher Meades、Gavin Wood、Andrew Osnowski、Sian Anderson、Rhoda Yuill、Mark Thomas、Mokdad Mezna、Wayne Jackson、Carol Midgley、Gary Griffiths、Ian Fleming、Simon Green、Iain McNae、Su-Ying Wu、Campbell McInnes、Daniella Zheleva、Malcolm D. Walkinshaw、Peter M. Fischer

  DOI：10.1021/jm0309957

  日期：2004.3.1

  Following the identification through virtual screening of 4-(2,4-dimethyl-thiazol-5-yl)pyrimidin-2-ylamines as moderately potent inhibitors of cyclin-dependent kinase-2 (CDK2), a CDK inhibitor analogue program was initiated. The first aims were to optimize potency and to evaluate the cellular mode of action of lead candidate molecules. Here the synthetic chemistry, the structure-guided design approach, and the structure-activity relationships (SARs) that led to the discovery of 2-anilino-4-(thiazol-5-yl)pyrimidine ATP-antagonistic CDK2 inhibitors, many with very low nM K(i)s against CDK2, are reported. Furthermore, X-ray crystal structures of four representative analogues from our chemical series in complex with CDK2 are presented, and these structures are used to rationalize the observed biochemical SARs. Finally results are reported that show, using the most potent CDK2 inhibitor compound from the current series, that the observed antiproliferative and proapoptotic effects are consistent with cellular CDK2 and CDK9 inhibition.
• Davis; Elderfield, Journal of the American Chemical Society, 1933, vol. 55, p. 737
  作者：Davis、Elderfield

  DOI：——

  日期：——
• Synthesis of bis(o-hydroxyphenyl)-1,3,5-triazines, 1,2,4-triazoles, and oxadiazole by recyclization of the o-hydroxyphenyl-4-oxo-1,3-benzoxazinium cation
  作者：Yu. I. Ryabukhin、L. N. Faleeva、V. G. Korobkova

  DOI：10.1007/bf00513273

  日期：1983.3
• Wetting and interfacial reactions in Al-Li-SiCp metal matrix composites processed by spray atomization and deposition
  作者：M. Gupta、I. A. Ibrahim、F. A. Mohamed、E. J. Lavernia

  DOI：10.1007/bf00553692

  日期：——
• Reaction of 2-Hetaryl-2-(tetrahydro-2-furanyliden)acetonitriles with 1,3-N,N-Binucleophiles
  作者：Olga Khilya、Demyd Milokhov、Yulian Volovenko、Gennady Palamarchuk、Oleg Shishkin

  DOI：10.1055/s-0031-1290435

  日期：2012.9

  The reactions of 2-hetaryl-2-(tetrahydro-2-furanyliden)acetonitriles with 1,3-N,N-binucleophiles have been investigated. The mechanisms of the reactions have been discussed. Domino reactions of 2-hetaryl-2-(tetrahydro-2-furanyliden) acetonitriles with amidines can provide an efficient access to 3-[2-substituted 6-amino-5-hetaryl-4-pyrimidinyl]-1-propanols.