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

• ChemBase编号: 160040
• 分子式: C12H12N4
• 平均质量: 212.25048
• 单一同位素质量: 212.1061964
• SMILES: c1cnc2c(c1)c1c(c(c2)C)n(c(n1)N)C
• Canonical SMILES: Cc1cc2ncccc2c2c1n(C)c(n2)N
• InChI: InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15)
• InChIKey: GMGWMIJIGUYNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(^2H₃)methyl-4-methyl-3H-imidazo[4,5-f]quinolin-2-amine
• IUPAC传统名: 3-(^2H₃)methyl-4-methylimidazo[4,5-f]quinolin-2-amine
• 别名: MeIQ-d3; 4-Methyl-3-(methyl-d3)-3H-imidazo[4,5-f]quinolin-2-amine; 2-Amino-3-(methyl-d3)-4-methyl-3H-imidazo[4,5-f]quinoline

登记号

• CAS号: 82050-11-1
• PubChem SID: 162254175
• PubChem CID: 46780254

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6145975
• LogD (pH = 7.4): 1.3884474
• Log P: 2.0095801
• 摩尔折射率: 63.0014 cm^3
• 极化性: 26.084444 Å^3
• 极化表面积: 56.73 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
• 熔点: 288-290°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - A605202

Mutagenic heterocyclic amines in cooked food.

参考文献

• Stavric, B., et al.: Fd. Chem. Toxic., 31, 12, 981 (1993)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1993)
• Eisenbrand & Tang: Toxicology, 84, 1 (1993)