5-methyl-5-phenylimidazolidine-2,4-dione

• ChemBase ID: 118909
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N1C(=O)C(NC1=O)(c1ccccc1)C
• Canonical SMILES: O=C1NC(=O)NC1(C)c1ccccc1
• InChI: InChI=1S/C10H10N2O2/c1-10(7-5-3-2-4-6-7)8(13)11-9(14)12-10/h2-6H,1H3,(H2,11,12,13,14)
• InChIKey: JNGWGQUYLVSFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-phenylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-phenylhydantoin
• Synonyms: 5-methyl-5-phenylimidazolidine-2,4-dione; 5-Methyl-5-phenylimidazolidine-2,4-dione; NSC 14839; 5-Methyl-5-phenylhydantoin; 5-甲基-5-苯基乙内酰脲

Database IDs

• CAS Number: 6843-49-8
• EC Number: 229-928-6
• MDL Number: MFCD00005265
• PubChem SID: 162102582; 24850901
• PubChem CID: 93043

CALCULATED PROPERTIES

• Acid pKa: 9.8253565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.91895455
• LogD (pH = 7.4): 0.91736555
• Log P: 0.9189748
• Molar Refractivity: 50.1173 cm^3
• Polarizability: 19.395319 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-201 °C(lit.)
• Partition Coefficient: 1.002

Safety Information

• RTECS: MU2625500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C10H10N2O2

DETAILS

Sigma Aldrich - 180823

Packaging
5 g in glass bottle
Application
Reactant for synthesis of: Beta-amino alcohols as inhibitors of anti-tubercular target N-acetyltransferase1 Chlorohydantoins2 Specific MMP inhibitors3