methyl 2-[(4-nitrophenyl)amino]propanoate

• ChemBase ID: 245705
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: [N+](=O)(c1ccc(NC(C(=O)OC)C)cc1)[O-]
• Canonical SMILES: COC(=O)C(Nc1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H12N2O4/c1-7(10(13)16-2)11-8-3-5-9(6-4-8)12(14)15/h3-7,11H,1-2H3
• InChIKey: IVJIPLQGUWDKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-nitrophenyl)amino]propanoate
• IUPAC Traditional name: methyl 2-[(4-nitrophenyl)amino]propanoate
• Synonyms: methyl 2-[(4-nitrophenyl)amino]propanoate

Database IDs

• MDL Number: MFCD12189072
• PubChem SID: 164301615
• PubChem CID: 21248237

CALCULATED PROPERTIES

• Acid pKa: 13.425544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5786498
• LogD (pH = 7.4): 1.5786494
• Log P: 1.5786498
• Molar Refractivity: 58.9241 cm^3
• Polarizability: 21.539558 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.094

Product Information

• Purity: 95%