3-methyl-2-nitro-9H-pyrido[2,3-b]indole

• ChemBase编号: 175215
• 分子式: C12H9N3O2
• 平均质量: 227.21876
• 单一同位素质量: 227.06947654
• SMILES: c1ccc2c(c1)c1c([nH]2)nc(c(c1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nc2[nH]c3c(c2cc1C)cccc3
• InChI: InChI=1S/C12H9N3O2/c1-7-6-9-8-4-2-3-5-10(8)13-11(9)14-12(7)15(16)17/h2-6H,1H3,(H,13,14)
• InChIKey: YETURKHPVJNYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-nitro-9H-pyrido[2,3-b]indole
• IUPAC传统名: 3-methyl-2-nitro-9H-pyrido[2,3-b]indole
• 别名: 3-Methyl-2-nitro-1H-pyrido[2,3-b]indole; MeNαC; 2-Nitro-3-methyl-9H-pyrido[2,3-b]indole

登记号

• CAS号: 186527-30-0
• PubChem SID: 164231125
• PubChem CID: 15315417

理论计算性质

• Acid pKa: 14.162808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2885385
• LogD (pH = 7.4): 3.2885385
• Log P: 3.2885385
• 摩尔折射率: 63.9473 cm^3
• 极化性: 25.111135 Å^3
• 极化表面积: 74.5 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 - N493980

A metabolite of two heterocyclic amines, 2-Amino-9H-pyrido[2,3-b]indole (AαC) (A629000) and 2-Amino-3-methyl-9H-pyrido[2,3-b]indole (MeAαC) (A617500) in human.

参考文献

• Agus, C., et al.: Carcinogenesis, 21, 1213 (2000)
• Eisenbrand, G., et al.: Toxicology, 84, 1 (2000)
• Lin, D., et al.: Drug Metab. Disp., 23, 518 (2000)
• Solyakov, A., et al.: Food Chem. Toxicol., 37, 1 (2000)