1-(propan-2-yl)imidazolidine-2,4,5-trione

• ChemBase ID: 238721
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: C1(=O)N(C(=O)C(=O)N1)C(C)C
• Canonical SMILES: CC(N1C(=O)NC(=O)C1=O)C
• InChI: InChI=1S/C6H8N2O3/c1-3(2)8-5(10)4(9)7-6(8)11/h3H,1-2H3,(H,7,9,11)
• InChIKey: ALXXKZIYJDTIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-isopropylimidazolidine-2,4,5-trione
• Synonyms: 1-isopropylimidazolidine-2,4,5-trione

Database IDs

• CAS Number: 40408-39-7
• MDL Number: MFCD06355958
• PubChem SID: 164294631
• PubChem CID: 2492732

CALCULATED PROPERTIES

• Acid pKa: 7.329675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21292642
• LogD (pH = 7.4): -0.53844804
• Log P: -0.20661834
• Molar Refractivity: 35.4897 cm^3
• Polarizability: 13.712134 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.264

Product Information

• Purity: 95%