4-nitro-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene

• ChemBase编号: 175211
• 分子式: C10H6N4O2
• 平均质量: 214.18024
• 单一同位素质量: 214.04907545
• SMILES: c1ccc2n(c1)c1c(ccc(n1)[N+](=O)[O-])n2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(n1)n1ccccc1n2
• InChI: InChI=1S/C10H6N4O2/c15-14(16)9-5-4-7-10(12-9)13-6-2-1-3-8(13)11-7/h1-6H
• InChIKey: BDEGIVOKOYVTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitro-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene
• IUPAC传统名: 4-nitro-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene
• 别名: 2-Nitropyrido[3',2':4,5]imidazo[1,2-a]pyridine; Nitro-Glu-P-2; 2-Nitrodipyrido[1,2-a:3',2'-d]imidazole

登记号

• PubChem SID: 164231121
• PubChem CID: 71751051

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8484704
• LogD (pH = 7.4): 1.8485085
• Log P: 1.848509
• 摩尔折射率: 57.326 cm^3
• 极化性: 21.132458 Å^3
• 极化表面积: 76.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N493810

A highly mutagenic metabolite of 2-Aminodipyrido[1,2-a:3',2’-d]imidazole (A608801). Studies have shown that broiled fish, fried beef, commercial beef extracts and protein pyrolsylates contain this mutagen.