3,7,8-trimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine

• ChemBase编号: 87549
• 分子式: C12H13N5
• 平均质量: 227.26512
• 单一同位素质量: 227.11709544
• SMILES: Nc1n(c2c(c3nc(c(nc3cc2)C)C)n1)C
• Canonical SMILES: Cc1nc2c(nc1C)ccc1c2nc(n1C)N
• InChI: InChI=1S/C12H13N5/c1-6-7(2)15-10-8(14-6)4-5-9-11(10)16-12(13)17(9)3/h4-5H,1-3H3,(H2,13,16)
• InChIKey: JFQHIQJNQCWLNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7,8-trimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC传统名: 3,7,8-trimethylimidazo[4,5-f]quinoxalin-2-amine
• 别名: 3,7,8-Trimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine; 7,8-DIMEIQX; 2-Amino-3,7,8-trimethyl-3H-imidazo[4,5-f]quinoxaline

登记号

• CAS号: 92180-79-5
• MDL号: MFCD00269905
• PubChem SID: 162074589
• PubChem CID: 104855

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8504464
• LogD (pH = 7.4): 0.92601544
• Log P: 0.927077
• 摩尔折射率: 64.6143 cm^3
• 极化性: 26.83908 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol
• 外观: Yellow Solid
• 熔点: >300°C (dec.)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A631600

A mutagenic/carcinogenic heterocyclic amine under moderate conditions such as 37°C and 50°C.

参考文献

• Sugimura, T., et al.: Mutation Research, 290, 43 (1993)
• Eisenbrand & Tang: Toxicology, 84, 1 (1993)
• Vikse, R., et al.: Mutation Research, 298, 207 (1993)