4-amino-N,1-dimethyl-1H-imidazole-5-carboxamide

• ChemBase编号: 160039
• 分子式: C6H10N4O
• 平均质量: 154.1698
• 单一同位素质量: 154.08546096
• SMILES: c1(c(ncn1C)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(N)ncn1C
• InChI: InChI=1S/C6H10N4O/c1-8-6(11)4-5(7)9-3-10(4)2/h3H,7H2,1-2H3,(H,8,11)
• InChIKey: ZKLBVKAZENBDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-N,1-dimethyl-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-amino-N,3-dimethylimidazole-4-carboxamide
• 别名: 5-Amino-3-methyl-3H-imidazole-4-carboxylic Acid Methylamide; 4-Amino-N,1-dimethyl-1H-imidazole-5-carboxamide; 4-Amino-N,1-dimethyl-5-imidazolecarboxamide

登记号

• CAS号: 858221-03-1
• PubChem SID: 162254174
• PubChem CID: 350686

理论计算性质

• Acid pKa: 15.742332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6429053
• LogD (pH = 7.4): -0.51368344
• Log P: -0.5116991
• 摩尔折射率: 42.776 cm^3
• 极化性: 14.794997 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol,
• 外观: Yellow Solid
• 熔点: 149-150°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A605178

An intermediate for the synthesis of Paraxanthine.