N-[3-(2H3)methyl-8-methyl-3H-imidazo[4,5-f]quinoxalin-2-yl]hydroxylamine

• ChemBase编号: 170097
• 分子式: C11H11N5O
• 平均质量: 229.23794
• 单一同位素质量: 229.09636
• SMILES: c1(cnc2c(n1)c1c(cc2)n(c(n1)NO)C)C
• Canonical SMILES: ONc1nc2c(n1C)ccc1c2nc(C)cn1
• InChI: InChI=1S/C11H11N5O/c1-6-5-12-7-3-4-8-10(9(7)13-6)14-11(15-17)16(8)2/h3-5,17H,1-2H3,(H,14,15)
• InChIKey: FVNCCTJGBOTWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(^2H₃)methyl-8-methyl-3H-imidazo[4,5-f]quinoxalin-2-yl]hydroxylamine
• IUPAC传统名: N-[3-(^2H₃)methyl-8-methylimidazo[4,5-f]quinoxalin-2-yl]hydroxylamine
• 别名: N-OH-MeIQx-d3; 2-Hydroxyamino-3,8-dimethylimidazo[4,5-f]quinoxaline-d3

登记号

• PubChem SID: 164226007
• PubChem CID: 46781718

理论计算性质

• Acid pKa: 14.456709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1325955
• LogD (pH = 7.4): 1.1328988
• Log P: 1.1329027
• 摩尔折射率: 62.3096 cm^3
• 极化性: 25.742922 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H775102

A genotoxic metabolite of MelQx (A606600)

参考文献

• Lau, E., et al.: Chem. Res. Toxicol., 19, 1182 (2006)
• Hein, D., et al.: Int. J. Cancer, 119, 1208 (2006)
• Jefferson, F., et al.: Toxicol. Sci., 107, 293 (2006)