ethyl [(4-aminophenyl)carbamoyl]formate

• ChemBase编号: 168409
• 分子式: C10H12N2O3
• 平均质量: 208.21388
• 单一同位素质量: 208.08479225
• SMILES: c1c(ccc(c1)NC(=O)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C10H12N2O3/c1-2-15-10(14)9(13)12-8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,12,13)
• InChIKey: UOATZWIBGLCONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl [(4-aminophenyl)carbamoyl]formate
• IUPAC传统名: ethyl [(4-aminophenyl)carbamoyl]formate
• 别名: 2-[(4-Aminophenyl)amino]-2-oxo-acetic Acid Ethyl Ester; 4'-Amino-oxanilic Acid Ethyl Ester; N-(4-Aminophenyl)oxamic Acid Ethyl Ester; Ethyl (4-Aminophenylamino) Oxoacetate

登记号

• CAS号: 17794-28-4
• PubChem SID: 162262541
• PubChem CID: 4138241

理论计算性质

• Acid pKa: 11.411132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0711615
• LogD (pH = 7.4): 1.0775371
• Log P: 1.0776597
• 摩尔折射率: 56.934 cm^3
• 极化性: 20.83348 Å^3
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Crystalline Solid
• 熔点: 106-107°C