ethyl [(4-aminophenyl)carbamoyl]formate

• ChemBase ID: 168409
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(4-aminophenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(4-aminophenyl)carbamoyl]formate
• Synonyms: 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 11.411132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0711615
• LogD (pH = 7.4): 1.0775371
• Log P: 1.0776597
• Molar Refractivity: 56.934 cm^3
• Polarizability: 20.83348 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Crystalline Solid
• Melting Point: 106-107°C