2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethan-1-amine

• ChemBase编号: 160130
• 分子式: C6H10N4O2
• 平均质量: 170.1692
• 单一同位素质量: 170.08037558
• SMILES: c1(ncc(n1CCN)[N+](=O)[O-])C
• Canonical SMILES: NCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C6H10N4O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,2-3,7H2,1H3
• InChIKey: FTZVRGDRIAPBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
• 别名: 2-(2-Methyl-5-nitro-1H-imidazolyl)ethylamine Dihydrochloride; 1-(2-Aminoethyl)-2-methyl-5-nitroimidazole Dihydrochloride Monohydrate

登记号

• CAS号: 49575-10-2
• PubChem SID: 162254265
• PubChem CID: 2724233

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5711336
• LogD (pH = 7.4): -2.7799487
• Log P: -0.56619203
• 摩尔折射率: 42.878 cm^3
• 极化性: 16.001081 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid
• 熔点: 194-195°C dec.

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A609170

An interesting intermediate in the synthesis of a number of antibacterial and antitumor agents.

参考文献

• Hay, M.P., et al.: J. Med. Chem., 37, 381-391 (1994)
• Demirayak, S., et al.: Eur. J. Med. Chem. 34, 275-278 (1999)