3-methyl-3H-imidazo[4,5-f]quinoxalin-2-amine

• ChemBase编号: 160299
• 分子式: C10H9N5
• 平均质量: 199.21196
• 单一同位素质量: 199.08579531
• SMILES: c1cnc2c(n1)c1c(cc2)n(c(n1)N)C
• Canonical SMILES: Nc1nc2c(n1C)ccc1c2nccn1
• InChI: InChI=1S/C10H9N5/c1-15-7-3-2-6-8(13-5-4-12-6)9(7)14-10(15)11/h2-5H,1H3,(H2,11,14)
• InChIKey: HKZZYGFWIFKKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3H-imidazo[4,5-f]quinoxalin-2-amine
• IUPAC传统名: 3-methylimidazo[4,5-f]quinoxalin-2-amine
• 别名: IQx; 3-Methyl-3H-imidazo[4,5-f]quinoxalin-2-amine; 2-Amino-3-Methylimidazo[4,5-f]quinoxaline; 2-Amino-3-methyl-3H-imidazo[4,5-f]quinoxaline

登记号

• CAS号: 108354-47-8
• PubChem SID: 162254434
• PubChem CID: 105041

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.595302
• LogD (pH = 7.4): 0.6633895
• Log P: 0.6643367
• 摩尔折射率: 55.4313 cm^3
• 极化性: 23.309597 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: Brown Solid
• 熔点: >280°C (dec.)

详细说明

Toronto Research Chemicals - A616900

Exhibits an extraordinarily high mutagenic potency in the Ames test.

参考文献

• Becher, et al.: Carcinogenesis, 9, 247 (1988)
• Sugimura, T., et al.: Mutation Research, 290, 43 (1988)
• Eisenbrand & Tang: Toxicology, 84, 1 (1988)
• Vikse, R., et al.: Mutation Research, 298, 207 (1993)