1-propylimidazolidine-2,4,5-trione

• ChemBase ID: 250152
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: N1(C(=O)NC(=O)C1=O)CCC
• Canonical SMILES: CCCN1C(=O)NC(=O)C1=O
• InChI: InChI=1S/C6H8N2O3/c1-2-3-8-5(10)4(9)7-6(8)11/h2-3H2,1H3,(H,7,9,11)
• InChIKey: GKVHQVPTNDPZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propylimidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-propylimidazolidine-2,4,5-trione
• Synonyms: 1-propylimidazolidine-2,4,5-trione

Database IDs

• CAS Number: 40408-38-6
• MDL Number: MFCD07339525
• PubChem SID: 164306062
• PubChem CID: 181667

CALCULATED PROPERTIES

• Acid pKa: 7.336391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10688296
• LogD (pH = 7.4): -0.42897257
• Log P: -0.10067098
• Molar Refractivity: 35.5949 cm^3
• Polarizability: 13.712134 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.484

Product Information

• Purity: 95%