4-phenylimidazolidin-2-one

• ChemBase ID: 176588
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1(NC(=O)NC1)c1ccccc1
• Canonical SMILES: O=C1NCC(N1)c1ccccc1
• InChI: InChI=1S/C9H10N2O/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11,12)
• InChIKey: HFKIYIBJKBDTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylimidazolidin-2-one
• IUPAC Traditional name: 4-phenylimidazolidin-2-one
• Synonyms: NSC 280722; 4-Phenyl-2-imidazolidinone

Database IDs

• CAS Number: 27129-49-3
• PubChem SID: 164232498
• PubChem CID: 322644

CALCULATED PROPERTIES

• Acid pKa: 13.695957
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.6962335
• LogD (pH = 7.4): 0.69623333
• Log P: 0.6962335
• Molar Refractivity: 45.2498 cm^3
• Polarizability: 17.463463 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P335260

4-Phenyl-2-imidazolidinone is a metabolite of Levamisole (L331100) as well as a related compound of Aminorex (A629200).

REFERENCES

• Koyama, K. et al.: Oyo Yak., 26, 869 (1983)
• Paulson, G.D. et al.: Xenobiotica., 26, 863 (1983)
• Ho, E.N.M. et al.: Anal. Chim. Acta, 638, 58 (1983)