4-(2H3)methoxy-2-nitroaniline

• ChemBase编号: 173066
• 分子式: C7H8N2O3
• 平均质量: 168.15002
• 单一同位素质量: 168.05349213
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N)OC
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3
• InChIKey: QFMJFXFXQAFGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(^2H₃)methoxy-2-nitroaniline
• IUPAC传统名: 4-(^2H₃)methoxy-2-nitroaniline
• 别名: 4-Methoxy-2-nitrobenzenamine; 2-Nitro-p-anisidine; 1-Amino-2-nitro-4-methoxybenzene; 2-Nitro-4-methoxyaniline; 4-Methoxy-2-nitrophenylamine; NSC 5509; 4-Methoxy-2-nitroaniline-d3

登记号

• CAS号: 922730-95-8
• PubChem SID: 164228976
• PubChem CID: 45039728

理论计算性质

• Acid pKa: 17.095308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5766287
• LogD (pH = 7.4): 1.5766327
• Log P: 1.5766327
• 摩尔折射率: 44.5463 cm^3
• 极化性: 15.917039 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Red Solid

详细说明

Toronto Research Chemicals - M264752

Labelled 4-Methoxy-2-nitroaniline is used in the preparation of isotopically substituted benzimidazoles as proton pump inhibitors.

参考文献

• Arne, B., et al.: Acta Chemica Scandinavica, 43, 595 (1989)