5-phenyl-1,3-oxazolidine-2,4-dione

• ChemBase ID: 176607
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: C1(=O)C(OC(=O)N1)c1ccccc1
• Canonical SMILES: O=C1NC(=O)OC1c1ccccc1
• InChI: InChI=1S/C9H7NO3/c11-8-7(13-9(12)10-8)6-4-2-1-3-5-6/h1-5,7H,(H,10,11,12)
• InChIKey: SBYYYVAMWBVIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 5-phenyl-2,4-oxazolidione
• Synonyms: 5-Phenyl-2,4-oxazolidinedione; 5-Phenyl-2,4-dioxooxazolidine; NSC 27303; 5-Phenyloxazolidine-2,4-dione; 5-PHENYL-2,4-OXAZOLIDINEDIONE

Database IDs

• CAS Number: 5841-63-4
• PubChem SID: 164232517
• PubChem CID: 84042

CALCULATED PROPERTIES

• Acid pKa: 6.2810707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1496577
• LogD (pH = 7.4): 0.12528852
• Log P: 1.2153696
• Molar Refractivity: 43.4542 cm^3
• Polarizability: 17.137094 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 120-122°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - P335800

Pemoline (P220100) metabolite

REFERENCES

• Schnur, R.C., et al.: J. Med. Chem., 29, 770 (1986)