1,4-dimethyl-3-nitro-5H-pyrido[4,3-b]indole

• ChemBase编号: 175209
• 分子式: C13H11N3O2
• 平均质量: 241.24534
• 单一同位素质量: 241.08512661
• SMILES: c1cc2c(cc1)c1c(c(c(nc1C)[N+](=O)[O-])C)[nH]2
• Canonical SMILES: [O-][N+](=O)c1nc(C)c2c(c1C)[nH]c1c2cccc1
• InChI: InChI=1S/C13H11N3O2/c1-7-12-11(8(2)14-13(7)16(17)18)9-5-3-4-6-10(9)15-12/h3-6,15H,1-2H3
• InChIKey: XZMBOBNKABMBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-3-nitro-5H-pyrido[4,3-b]indole
• IUPAC传统名: 1,4-dimethyl-3-nitro-5H-pyrido[4,3-b]indole
• 别名: Nitro-TRP-P-1; 3-Nitro-1,4-dimethyl-5H-pyrido[4,3-b]indole

登记号

• PubChem SID: 164231119
• PubChem CID: 71751050

理论计算性质

• Acid pKa: 13.01855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0524406
• LogD (pH = 7.4): 3.0524457
• Log P: 3.0524466
• 摩尔折射率: 68.5862 cm^3
• 极化性: 27.560133 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 - N493780

A highly mutagenic metabolite of 3-Amino-1,4-dimethyl-5H-pyrido[4,3-b]indole (A607500).