ethyl 2-[(4-aminophenyl)formamido]propanoate

• ChemBase ID: 284025
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: C(=O)(NC(C(=O)OCC)C)c1ccc(N)cc1
• Canonical SMILES: CCOC(=O)C(NC(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C12H16N2O3/c1-3-17-12(16)8(2)14-11(15)9-4-6-10(13)7-5-9/h4-8H,3,13H2,1-2H3,(H,14,15)
• InChIKey: KBCCMMJEFVLUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-aminophenyl)formamido]propanoate
• IUPAC Traditional name: ethyl 2-[(4-aminophenyl)formamido]propanoate
• Synonyms: ethyl 2-[(4-aminophenyl)formamido]propanoate

Database IDs

• MDL Number: MFCD16188936
• PubChem SID: 180669556
• PubChem CID: 12607996

CALCULATED PROPERTIES

• Acid pKa: 15.787071
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7656754
• LogD (pH = 7.4): 0.7680554
• Log P: 0.7680858
• Molar Refractivity: 64.8297 cm^3
• Polarizability: 24.299973 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%