ethyl 2-[(4-nitrophenyl)formamido]acetate

• ChemBase ID: 40480
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: C(=O)(NCC(=O)OCC)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O5/c1-2-18-10(14)7-12-11(15)8-3-5-9(6-4-8)13(16)17/h3-6H,2,7H2,1H3,(H,12,15)
• InChIKey: FGQTXDKZTAZFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-nitrophenyl)formamido]acetate
• IUPAC Traditional name: ethyl 2-[(4-nitrophenyl)formamido]acetate
• Synonyms: Ethyl 2-[(4-nitrobenzoyl)amino]acetate

Database IDs

• CAS Number: 7512-77-8
• MDL Number: MFCD00024715
• PubChem SID: 162045243
• PubChem CID: 345309

CALCULATED PROPERTIES

• Acid pKa: 13.794568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9682317
• LogD (pH = 7.4): 0.9682315
• Log P: 0.9682317
• Molar Refractivity: 62.9601 cm^3
• Polarizability: 23.300608 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149 °C; 147-149°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%