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

• ChemBase ID: 251086
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N1C(=O)NC(C1=O)(CC(C)C)C
• Canonical SMILES: CC(CC1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C8H14N2O2/c1-5(2)4-8(3)6(11)9-7(12)10-8/h5H,4H2,1-3H3,(H2,9,10,11,12)
• InChIKey: PGCSVDXEADVLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione
• Synonyms: 5-isobutyl-5-methylimidazolidine-2,4-dione

Database IDs

• CAS Number: 27886-67-5
• MDL Number: MFCD00037882
• PubChem SID: 164306996
• PubChem CID: 141385

CALCULATED PROPERTIES

• Acid pKa: 10.196633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.80541116
• LogD (pH = 7.4): 0.8047346
• Log P: 0.8054198
• Molar Refractivity: 43.9269 cm^3
• Polarizability: 17.197067 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%