4-(4-nitrophenyl)morpholin-3-one

• ChemBase ID: 53658
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: [N+](=O)(c1ccc(N2C(=O)COCC2)cc1)[O-]
• Canonical SMILES: O=C1COCCN1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O4/c13-10-7-16-6-5-11(10)8-1-3-9(4-2-8)12(14)15/h1-4H,5-7H2
• InChIKey: OWMGEFWSGOTGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)morpholin-3-one
• IUPAC Traditional name: 4-(4-nitrophenyl)morpholin-3-one
• Synonyms: 4-(4-Nitrophenyl)morpholin-3-one; 4-(3-Oxo-4-morpholinyl)nitrobenzene; 4-(4-Nitrophenyl)-3-oxomorpholine; 4-(4-Nitrophenyl)morpholin-3-one; 4-(4-Nitrophenyl)-3-morpholinone

Database IDs

• CAS Number: 446292-04-2
• MDL Number: MFCD08236741
• PubChem SID: 162058421
• PubChem CID: 11447375

CALCULATED PROPERTIES

• Acid pKa: 15.847001
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66936
• LogD (pH = 7.4): 0.66936
• Log P: 0.66936
• Molar Refractivity: 54.8418 cm^3
• Polarizability: 20.816961 Å^3
• Polar Surface Area: 72.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%

DETAILS

Toronto Research Chemicals - N504425

Reagent used in the preparation of various Morpholine based pharmaceuticals.

REFERENCES

• Mederski, W., et al.: Bioorg. Med. Chem. Lett., 14, 5817 (2004)