3-nitro-1,3-oxazolidin-2-one

• ChemBase ID: 175263
• Molecular Formular: C3H4N2O4
• Molecular Mass: 132.07486
• Monoisotopic Mass: 132.01710662
• SMILES: C1CN(C(=O)O1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)N1CCOC1=O
• InChI: InChI=1S/C3H4N2O4/c6-3-4(5(7)8)1-2-9-3/h1-2H2
• InChIKey: UWELLLFVLRHRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-nitro-1,3-oxazolidin-2-one
• Synonyms: NSC 206120; 3-Nitro-2-oxazolidinone

Database IDs

• CAS Number: 85430-60-0
• PubChem SID: 164231173
• PubChem CID: 307855

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11358838
• LogD (pH = 7.4): 0.11358838
• Log P: 0.11358838
• Molar Refractivity: 26.1256 cm^3
• Polarizability: 9.652712 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N496885

Inhibitor. Displays some specificity as an inhibitor of aldehyde dehydrogenase.

REFERENCES

• Deitrich, R. et al.; J. Biol. Chem. 238, 1683 (1963)