3-(2H3)methyl-4,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine

• ChemBase编号: 160527
• 分子式: C12H13N5
• 平均质量: 227.26512
• 单一同位素质量: 227.11709544
• SMILES: c1(cnc2c(n1)c1c(c(c2)C)n(c(n1)N)C)C
• Canonical SMILES: Cc1cnc2c(n1)c1nc(n(c1c(c2)C)C)N
• InChI: InChI=1S/C12H13N5/c1-6-4-8-9(15-7(2)5-14-8)10-11(6)17(3)12(13)16-10/h4-5H,1-3H3,(H2,13,16)
• InChIKey: LAZSIJHHPMHKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(^2H₃)methyl-4,8-dimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC传统名: 3-(^2H₃)methyl-4,8-dimethylimidazo[4,5-f]quinoxalin-2-amine
• 别名: 3,4,8-Trimethyl-3H-imidazo[4,5-f]quinoxalin-2-amine-d3; 4,8-DiMeIQx-d3; 2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline-d3

登记号

• PubChem SID: 162254662
• PubChem CID: 46780364

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1591518
• LogD (pH = 7.4): 1.3068432
• Log P: 1.3091283
• 摩尔折射率: 65.064 cm^3
• 极化性: 26.923124 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: Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - A631002

A mutagenic/carcinogenic heterocyclic amine formation found in fried beef steak.

参考文献

• Environmental Health Perspectives, 67, 17, (1986)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1986)
• Eisenbrand & Tang: Toxicology, 84, 1 (1986)
• Vikse, R., et al.: Mutation Research, 298, 207 (1993)