2-amino-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-5-ol

• ChemBase编号: 171088
• 分子式: C13H12N4O
• 平均质量: 240.26058
• 单一同位素质量: 240.10111102
• SMILES: c1(c(nc2c(c1)n(c(n2)N)C)O)c1ccccc1
• Canonical SMILES: Oc1nc2nc(n(c2cc1c1ccccc1)C)N
• InChI: InChI=1S/C13H12N4O/c1-17-10-7-9(8-5-3-2-4-6-8)12(18)15-11(10)16-13(17)14/h2-7H,1H3,(H3,14,15,16,18)
• InChIKey: VFOYOLOUKGRSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-5-ol
• IUPAC传统名: 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridin-5-ol
• 别名: 1-Methyl-5-hydroxy-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine; 2-Amino-1,4-dihydro-1-methyl-6-phenyl-5H-imidazo[4,5-b]pyridin-5-one; 5-Hydroxy-PhIP

登记号

• CAS号: 159471-46-2
• PubChem SID: 164226998
• PubChem CID: 71749254

理论计算性质

• Acid pKa: 12.217019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1565387
• LogD (pH = 7.4): 2.3800895
• Log P: 2.3839538
• 摩尔折射率: 70.8854 cm^3
• 极化性: 27.560476 Å^3
• 极化表面积: 76.96 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 - H950765

A carcinogenic metabolite of PhIP (A617000).

参考文献

• Turesky, R., et al.: Mutat. Res., 506, 187 (2002)
• Felton, J., et al.: Toxicology, 198, 135 (2002)
• Sugimura, T., et al.: Cancer Sci., 95, 290 (2002)