3-tert-butylimidazolidine-2,4-dione

• ChemBase ID: 277489
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1(C(=O)NCC1=O)C(C)(C)C
• Canonical SMILES: O=C1NCC(=O)N1C(C)(C)C
• InChI: InChI=1S/C7H12N2O2/c1-7(2,3)9-5(10)4-8-6(9)11/h4H2,1-3H3,(H,8,11)
• InChIKey: MJODWMWEKBBINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-tert-butylimidazolidine-2,4-dione
• Synonyms: 3-tert-butylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD12137798
• PubChem SID: 164333399
• PubChem CID: 13403878

CALCULATED PROPERTIES

• Acid pKa: 12.454772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1725848
• LogD (pH = 7.4): -0.17258854
• Log P: -0.17258476
• Molar Refractivity: 39.7484 cm^3
• Polarizability: 15.37034 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.172

Product Information

• Purity: 95%