5-butylimidazolidine-2,4-dione

• ChemBase ID: 264167
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1C(=O)NC(C1=O)CCCC
• Canonical SMILES: CCCCC1NC(=O)NC1=O
• InChI: InChI=1S/C7H12N2O2/c1-2-3-4-5-6(10)9-7(11)8-5/h5H,2-4H2,1H3,(H2,8,9,10,11)
• InChIKey: JZBMVRBRZUZZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-butylimidazolidine-2,4-dione
• Synonyms: 5-butylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD01851049
• PubChem SID: 164320077
• PubChem CID: 13239554

CALCULATED PROPERTIES

• Acid pKa: 9.938024
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.53018785
• LogD (pH = 7.4): 0.5289614
• Log P: 0.5302035
• Molar Refractivity: 39.266 cm^3
• Polarizability: 15.37034 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.415

Product Information

• Purity: 95%