4-methoxy-2-(15N)nitroaniline

• ChemBase编号: 175186
• 分子式: C7H8N2O3
• 平均质量: 169.1434289
• 单一同位素质量: 169.05052702
• SMILES: c1c(c(cc(c1)OC)[15N+](=O)[O-])N
• Canonical SMILES: COc1ccc(c(c1)[15N+](=O)[O-])N
• InChI: InChI=1S/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3/i9+1
• InChIKey: QFMJFXFXQAFGBO-QBZHADDCSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-(^1^5N)nitroaniline
• IUPAC传统名: 4-methoxy-2-(^1^5N)nitroaniline
• 别名: 1-Amino-2-nitro-4-methoxybenzene-15N; 2-Nitro-4-methoxyaniline-15N; 2-Nitro-4-methoxybenzenamine-15N; 2-Nitro-p-anisidine-15N; 3-Nitro-4-aminoanisole-15N; 4-Amino-1-methoxy-3-nitrobenzene-15N; 4-Amino-3-nitroanisole-15N; 4-Methoxy-2-nitroaniline-15N; 4-Methoxy-2-nitrobenzenamine-15N; 4-Methoxy-2-nitrohbenzenamine-15N; 4-Methoxy-2-nitrophenylamine-15N; 4-Methoxy-o-nitroaniline-15N; Acco Fast Bordeaux GP Salt-15N; Amarthol Fast Bordeaux GP Base-15N; Amarthol Fast Bordeaux GP Salt-15N; Atul Fast Bordeaux GP Base-15N; Azobase NAS-15N; Azoene Fast Bordeaux GP Base-15N; o-Nitro-p-anisidine-15N; p-Methoxy-o-nitroaniline-15N; 2-Nitro-p-anisidine-15N

登记号

• CAS号: 873990-80-8
• PubChem SID: 164231096
• PubChem CID: 71751042

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: 15.916087 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: Dichloromethane; Methanol
• 外观: Orange Solid

详细说明

Toronto Research Chemicals - N491802

Labelled 2-Nitro-p-anisidine (N491800). Toxic to some wild and domestic birds and mice. Molluscicidal activity

参考文献

• De Abreu, F. et al.; Bioorg. Med. Chem. 9, 659 (2001)
• Schafer, E.W. et al.; Arch. Environ. Con. Tox. 14, 111 (2001)
• Schafer, E.W. et al.; Arch. Environ. Con. Tox. 12, 355 (1983)