5-cyclobutyl-5-phenylimidazolidine-2,4-dione

• ChemBase ID: 295383
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: C1(CCC1)C1(C(=O)NC(=O)N1)c1ccccc1
• Canonical SMILES: O=C1NC(=O)NC1(C1CCC1)c1ccccc1
• InChI: InChI=1S/C13H14N2O2/c16-11-13(10-7-4-8-10,15-12(17)14-11)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H2,14,15,16,17)
• InChIKey: YFMSPNSDLBGLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-5-phenylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-cyclobutyl-5-phenylimidazolidine-2,4-dione
• Synonyms: 5-Cyclobutyl-5-phenylhydantoin; 5-环丁基-5-苯基乙内酰脲

Database IDs

• CAS Number: 125650-44-4
• MDL Number: MFCD00022395
• PubChem SID: 180680914
• PubChem CID: 277170

CALCULATED PROPERTIES

• Acid pKa: 9.819821
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7872922
• LogD (pH = 7.4): 1.7856829
• Log P: 1.7873129
• Molar Refractivity: 61.9117 cm^3
• Polarizability: 24.182222 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-235°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97+%