5-ethyl-5-(propan-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 273615
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N1C(=O)C(NC1=O)(C(C)C)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C(C)C
• InChI: InChI=1S/C8H14N2O2/c1-4-8(5(2)3)6(11)9-7(12)10-8/h5H,4H2,1-3H3,(H2,9,10,11,12)
• InChIKey: OWPKRUBICRFJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(propan-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-isopropylimidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-(propan-2-yl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD12807236
• PubChem SID: 164329525
• PubChem CID: 234513

CALCULATED PROPERTIES

• Acid pKa: 10.188367
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9613185
• LogD (pH = 7.4): 0.9606289
• Log P: 0.96132725
• Molar Refractivity: 43.7729 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: 164 - 166°C
• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%