2-azido-3,4-dimethyl-3H-imidazo[4,5-f]quinoline

• ChemBase编号: 92087
• 分子式: C12H10N6
• 平均质量: 238.248
• 单一同位素质量: 238.09669435
• SMILES: Cn1c(N=[N+]=[N-])nc2c1c(C)cc1c2cccn1
• Canonical SMILES: [N-]=[N+]=Nc1nc2c(n1C)c(C)cc1c2cccn1
• InChI: InChI=1S/C12H10N6/c1-7-6-9-8(4-3-5-14-9)10-11(7)18(2)12(15-10)16-17-13/h3-6H,1-2H3
• InChIKey: GUYGDZSFLARRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azido-3,4-dimethyl-3H-imidazo[4,5-f]quinoline
• IUPAC传统名: 2-azido-3,4-dimethylimidazo[4,5-f]quinoline
• 别名: AZIDO-MEIQ; 2-Azido-3,4-dimethylimidazo[4,5f]quinoline

登记号

• MDL号: MFCD00269913
• PubChem SID: 162078785
• PubChem CID: 147877

理论计算性质

• Acid pKa: 4.2284775
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1493297
• LogD (pH = 7.4): 3.144891
• Log P: 3.1697013
• 摩尔折射率: 68.5886 cm^3
• 极化性: 27.048876 Å^3
• 极化表面积: 60.14 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 - OR8450T

A novel analogue of the food mutagen & carcinogen MeIQ.