5-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase ID: 68146
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: C1(=O)NC(=O)C(N1)CC(C)C
• Canonical SMILES: CC(CC1NC(=O)NC1=O)C
• InChI: InChI=1S/C7H12N2O2/c1-4(2)3-5-6(10)9-7(11)8-5/h4-5H,3H2,1-2H3,(H2,8,9,10,11)
• InChIKey: WLRZLHCGXUHRIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-methylpropyl)imidazolidine-2,4-dione
• Synonyms: 5-Isobutylimidazolidine-2,4-dione; 5-Isobutyl-imidazolidine-2,4-dione

Database IDs

• CAS Number: 58942-03-3; 67337-73-9
• MDL Number: MFCD00238853
• PubChem SID: 162033878
• PubChem CID: 100892

CALCULATED PROPERTIES

• Acid pKa: 8.940018
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3724981
• LogD (pH = 7.4): 0.36044925
• Log P: 0.37265393
• Molar Refractivity: 39.2136 cm^3
• Polarizability: 15.37034 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.285

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%