2-azido-3,4,7,8-tetramethyl-3H-imidazo[4,5-f]quinoxaline

• ChemBase编号: 92174
• 分子式: C13H13N7
• 平均质量: 267.28922
• 单一同位素质量: 267.12324345
• SMILES: Cn1c(N=[N+]=[N-])nc2c1c(C)cc1c2nc(C)c(C)n1
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C)c(C)cc1c2nc(C)c(n1)C
• InChI: InChI=1S/C13H13N7/c1-6-5-9-10(16-8(3)7(2)15-9)11-12(6)20(4)13(17-11)18-19-14/h5H,1-4H3
• InChIKey: BCJPOFMRCSNCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azido-3,4,7,8-tetramethyl-3H-imidazo[4,5-f]quinoxaline
• IUPAC传统名: 2-azido-3,4,7,8-tetramethylimidazo[4,5-f]quinoxaline
• 别名: 2-AZIDO-4,7,8-TRIMEIQX; 2-Azido-3,4,7,8-tetramethyl-3-H-imidazo[4,5-f]quinoxaline

登记号

• MDL号: MFCD00269916
• PubChem SID: 162078872
• PubChem CID: 3475198

理论计算性质

• Acid pKa: 4.19552
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5818622
• LogD (pH = 7.4): 2.5758295
• Log P: 2.6897938
• 摩尔折射率: 75.2427 cm^3
• 极化性: 29.680067 Å^3
• 极化表面积: 73.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Apollo Scientific Ltd - OR8625T

A novel analog of the food mutagen & carcinogen 4,7,8-TriMeIQx.