N-{3-methyl-3H-imidazo[4,5-f]quinolin-2-yl}hydroxylamine

• ChemBase编号: 170099
• 分子式: C11H10N4O
• 平均质量: 214.2233
• 单一同位素质量: 214.08546096
• SMILES: c1cnc2c(c1)c1c(cc2)n(c(n1)NO)C
• Canonical SMILES: ONc1nc2c(n1C)ccc1c2cccn1
• InChI: InChI=1S/C11H10N4O/c1-15-9-5-4-8-7(3-2-6-12-8)10(9)13-11(15)14-16/h2-6,16H,1H3,(H,13,14)
• InChIKey: QYFQSQCBYZOECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-3H-imidazo[4,5-f]quinolin-2-yl}hydroxylamine
• IUPAC传统名: N-{3-methylimidazo[4,5-f]quinolin-2-yl}hydroxylamine
• 别名: N-Hydroxy-3-methyl-3H-imidazo[4,5-f]quinolin-2-amine; 1,3-Dihydro-3-methyl-2H-imidazo[4,5-f]quinolin-2-one Oxime; N-OH-IQ; 2-Hydroxyamino-3-methyl-3H-imidazo[4,5-f]quinoline

登记号

• CAS号: 77314-23-9
• PubChem SID: 164226009
• PubChem CID: 105079

理论计算性质

• Acid pKa: 14.462044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6641932
• LogD (pH = 7.4): 1.8307122
• Log P: 1.8333546
• 摩尔折射率: 60.247 cm^3
• 极化性: 24.79878 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Dark Orange Solid
• 熔点: >170°C dec.

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Light Sensitive

详细说明

Toronto Research Chemicals - H785000

2-Hydroxy derivative of the mutagenic heterocyclic amine, IQ.

参考文献

• Kim, D., et al.: Chem. Res. Toxicol., 17, 529 (1994)
• Lakshmi, V., et al.: Food Chem. Toxicol., 43, 1607 (1994)
• Davis, C., et al.: Toxicol. App. Pharmacol., 124, 201 (1994)