4-[4-nitro(2H4)phenyl]morpholin-3-one

• ChemBase ID: 175364
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: c1c(ccc(c1)N1C(=O)COCC1)[N+](=O)[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-nitro(^2H₄)phenyl]morpholin-3-one
• IUPAC Traditional name: 4-[4-nitro(^2H₄)phenyl]morpholin-3-one
• Synonyms: 4-(3-Oxo-4-morpholinyl)nitrobenzene-d4; 4-(4-Nitrophenyl)-3-oxomorpholine-d4; 4-(4-Nitrophenyl)morpholin-3-one-d4; 4-(4-Nitrophenyl)-3-morpholinone-d4

Database IDs

• PubChem SID: 164231274
• PubChem CID: 71751100

CALCULATED PROPERTIES

• Acid pKa: 15.851704
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66936
• LogD (pH = 7.4): 0.66936
• Log P: 0.66936
• Molar Refractivity: 55.846 cm^3
• Polarizability: 20.843529 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - N504427

Reagent used in the preparation of various labelled, Morpholine based pharmaceuticals.

REFERENCES

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