5-benzylimidazolidine-2,4-dione

• ChemBase ID: 91846
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N1C(=O)C(Cc2ccccc2)NC1=O
• Canonical SMILES: O=C1NC(=O)NC1Cc1ccccc1
• InChI: InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)
• InChIKey: DBOMTIHROGSFTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-2,4-imidazolidione
• Synonyms: 5-(Phenylmethyl)-2,4-imidazolidinedione; DL-5-Benzylhydantoin; NSC 30459; NSC 50842; 5-Benzylimidazolidine-2,4-dione; 5-Benzylhydantoin; 5-BENZYL HYDANTOIN

Database IDs

• CAS Number: 3530-82-3
• MDL Number: MFCD00016634
• PubChem SID: 162078544
• PubChem CID: 73565

CALCULATED PROPERTIES

• Acid pKa: 9.93208
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.77485424
• LogD (pH = 7.4): 0.773611
• Log P: 0.77487016
• Molar Refractivity: 50.159 cm^3
• Polarizability: 19.399319 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 188-189°C; 188-189°C

Safety Information

• Storage Condition: -20°C; -20°C Freezer
• Storage Warning: Irritant

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154205

mp 188-189°C Purity: ≥98%

REFERENCES

• Suzuki, S., et al.: J. Bacteriol., 188, 3329 (2006)
• Jiang, M., et al.: Enz. Microb. Technol., 41, 407 (2006)