5-phenyl-5-propylimidazolidine-2,4-dione

• ChemBase ID: 230938
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1C(=O)C(NC1=O)(c1ccccc1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C12H14N2O2/c1-2-8-12(9-6-4-3-5-7-9)10(15)13-11(16)14-12/h3-7H,2,8H2,1H3,(H2,13,14,15,16)
• InChIKey: NLEOJRZVVDXEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-phenyl-5-propylimidazolidine-2,4-dione
• Synonyms: 5-Phenyl-5-propyl-imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD00068879
• PubChem SID: 164286848
• PubChem CID: 219572

CALCULATED PROPERTIES

• Acid pKa: 9.827844
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8860457
• LogD (pH = 7.4): 1.8844658
• Log P: 1.8860658
• Molar Refractivity: 59.2423 cm^3
• Polarizability: 23.067186 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.104

Product Information

• Purity: 95%