5-butyl-5-phenylimidazolidine-2,4-dione

• ChemBase ID: 232105
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N1C(=O)C(NC1=O)(c1ccccc1)CCCC
• Canonical SMILES: CCCCC1(NC(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C13H16N2O2/c1-2-3-9-13(10-7-5-4-6-8-10)11(16)14-12(17)15-13/h4-8H,2-3,9H2,1H3,(H2,14,15,16,17)
• InChIKey: XNBWIJWUENNNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-5-phenylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-butyl-5-phenylimidazolidine-2,4-dione
• Synonyms: 5-Butyl-5-phenyl-imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD01648669
• PubChem SID: 164288015
• PubChem CID: 3868221

CALCULATED PROPERTIES

• Acid pKa: 9.830303
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3306146
• LogD (pH = 7.4): 2.3290434
• Log P: 2.3306346
• Molar Refractivity: 63.8433 cm^3
• Polarizability: 24.905285 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.633

Product Information

• Purity: 95%