2-amino-3-methyl-3H,6H,7H-imidazo[4,5-f]quinolin-7-one

• ChemBase编号: 160015
• 分子式: C11H10N4O
• 平均质量: 214.2233
• 单一同位素质量: 214.08546096
• SMILES: c1c(=O)[nH]c2c(c1)c1c(cc2)n(c(n1)N)C
• Canonical SMILES: O=c1ccc2c([nH]1)ccc1c2nc(n1C)N
• InChI: InChI=1S/C11H10N4O/c1-15-8-4-3-7-6(2-5-9(16)13-7)10(8)14-11(15)12/h2-5H,1H3,(H2,12,14)(H,13,16)
• InChIKey: RRWYTKOWRFCKBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-methyl-3H,6H,7H-imidazo[4,5-f]quinolin-7-one
• IUPAC传统名: 2-amino-3-methyl-6H-imidazo[4,5-f]quinolin-7-one
• 别名: 7-OH-IQ; 7-Hydroxy-IQ; 7-Oxo-IQ; HOIQ; NSC 623628; 2-Amino-3,6-dihydro-3-methyl-7H-imidazo[4,5-f]quinolin-7-one

登记号

• CAS号: 108043-88-5
• PubChem SID: 162254150
• PubChem CID: 115222

理论计算性质

• Acid pKa: 13.501116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40658584
• LogD (pH = 7.4): 0.94693047
• Log P: 0.9624006
• 摩尔折射率: 63.2601 cm^3
• 极化性: 23.359264 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A604900

A metabolite of IQ.

参考文献

• Sugimura, T., et al.: Cancer Res., 43, 2415 (1983)
• Barnes, W.S., et al.: Mutation Res., 83, 156, (1983)
• Miller, E.C., et al.: Cancer, 58, 1795 (1983)
• Bashir, M., et al.: Mutation Res., 90, 189 (1983)