5-(4-methylphenyl)-5-phenylimidazolidine-2,4-dione

• ChemBase ID: 149061
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: Cc1ccc(cc1)C1(C(=O)NC(=O)N1)c1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C16H14N2O2/c1-11-7-9-13(10-8-11)16(12-5-3-2-4-6-12)14(19)17-15(20)18-16/h2-10H,1H3,(H2,17,18,19,20)
• InChIKey: WPAPSGQWYNPWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-5-phenylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(4-methylphenyl)-5-phenylimidazolidine-2,4-dione
• Synonyms: 5-(4-Methylphenyl)-5-phenyl-2,4-imidazolidinedione; 5-(4'-Methylphenyl)-5-phenylhydantoin; 5-Phenyl-5-(4-tolyl)hydantoin; 5-p-Tolyl-5-phenylhydantoin; Phenytoin Imp. F (EP); 5-(p-Methylphenyl)-5-phenylhydantoin; 5-(4-Methylphenyl)-,5-phenylimidazolidine-2,4-dione; MPPH; NSC 32105; 5-Phenyl-5-(p-tolyl)hydantoin; 5-(p-Methylphenyl)-5-phenylhydantoin; 5-苯基-5-(对甲苯基)乙内酰脲; 5-(4-甲基苯基)5-苯基乙内酰脲

Database IDs

• CAS Number: 51169-17-6
• EC Number: 257-028-3
• MDL Number: MFCD00005263
• PubChem SID: 162243230; 24849929
• PubChem CID: 92334

CALCULATED PROPERTIES

• Acid pKa: 9.47045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.661296
• LogD (pH = 7.4): 2.657707
• Log P: 2.6613417
• Molar Refractivity: 75.2235 cm^3
• Polarizability: 28.88665 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White to Off-White Solid
• Melting Point: 225-226 °C(lit.); 228-230°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-22-40
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H351-H361
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C16H14N2O2

DETAILS

Sigma Aldrich - 161454

Packaging
1, 5 g in glass bottle
Application
Reactant for synthesis of N-chlorohydantoins1

Toronto Research Chemicals - M320615

An antibody agent.

REFERENCES

• Rowell, F. J., et al.: Immunochemistry, 13, 891 (1976)