4-acetamido-3-nitrophenyl acetate

• ChemBase ID: 158978
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])NC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])OC(=O)C
• InChI: InChI=1S/C10H10N2O5/c1-6(13)11-9-4-3-8(17-7(2)14)5-10(9)12(15)16/h3-5H,1-2H3,(H,11,13)
• InChIKey: HSCNPJOXRGUVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-3-nitrophenyl acetate
• IUPAC Traditional name: 4-acetamido-3-nitrophenyl acetate
• Synonyms: N-[4-(Acetyloxy)-2-nitrophenyl]-acetamide; 1-Acetamido-4-acetoxy-2-nitro-benzene; N,O-Diacetyl-4-amino-3-nitrophenol; NSC 1325; 4-Acetoxy-1-acetylamino-2-nitrobenzene; 4-ACETOXY-1-ACETYLAMINO-2-NITRO-BENZENE

Database IDs

• CAS Number: 2243-69-8
• PubChem SID: 162253113
• PubChem CID: 219686

CALCULATED PROPERTIES

• Acid pKa: 11.27853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75820065
• LogD (pH = 7.4): 0.75814676
• Log P: 0.75820136
• Molar Refractivity: 58.3739 cm^3
• Polarizability: 21.655422 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 144-146°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 98%

REFERENCES

• Panteleon, V., et al.: Chem. Pharm. Bull., 51, 522 (2003)