N-[4-methoxy-2-(15N)nitrophenyl]acetamide

• ChemBase编号: 175181
• 分子式: C9H10N2O4
• 平均质量: 211.1801089
• 单一同位素质量: 211.0610917
• SMILES: c1(cc(ccc1NC(=O)C)OC)[15N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)[15N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(15-2)5-9(8)11(13)14/h3-5H,1-2H3,(H,10,12)/i11+1
• InChIKey: QGEGALJODPBPGR-KHWBWMQUSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methoxy-2-(^1^5N)nitrophenyl]acetamide
• IUPAC传统名: N-[4-methoxy-2-(^1^5N)nitrophenyl]acetamide
• 别名: 2'-Nitro-4'-methoxyacetanilide-15N; 4-Acetamido-1-methoxy-3-nitrobenzene-15N; 4-Acetylamino-1-methoxy-3-nitrobenzene-15N; 4-Methoxy-2-nitroacetanilide-15N; N-(4-Methoxy-2-nitrophenyl)acetamide-15N; NSC 5516-15N; 2'-Nitro-p-acetanisidide-15N

登记号

• PubChem SID: 164231091
• PubChem CID: 71751039

理论计算性质

• Acid pKa: 11.932425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99326897
• LogD (pH = 7.4): 0.993257
• Log P: 0.9932691
• 摩尔折射率: 54.7089 cm^3
• 极化性: 19.68908 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Oragne Solid

详细说明

Toronto Research Chemicals - N490287

Methacetin (M258770) derivative. Used in the synthesis of a Thiabendazole (T344150) metabolite.