5-hydroxy-5-methylimidazolidine-2,4-dione

• ChemBase ID: 170821
• Molecular Formular: C4H6N2O3
• Molecular Mass: 130.10204
• Monoisotopic Mass: 130.03784206
• SMILES: N1C(=O)C(NC1=O)(O)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)O
• InChI: InChI=1S/C4H6N2O3/c1-4(9)2(7)5-3(8)6-4/h9H,1H3,(H2,5,6,7,8)
• InChIKey: CNQHZBFQVYOFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-hydroxy-5-methylimidazolidine-2,4-dione
• Synonyms: 5-Hydroxy-5-methyl-2,4-imidazolidinedione; 5-Methyl-5-hydroxyhydantoin; 5-Hydroxy-5-methylhydantoin

Database IDs

• CAS Number: 10045-58-6
• PubChem SID: 164226731
• PubChem CID: 3014609

CALCULATED PROPERTIES

• Acid pKa: 9.400948
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2620572
• LogD (pH = 7.4): -1.2662665
• Log P: -1.2620033
• Molar Refractivity: 27.248 cm^3
• Polarizability: 10.641323 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 164-169°C (transition), Melts @ >260°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer