(5R)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 173777
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: N1C(=O)[C@H](NC1=O)C
• Canonical SMILES: O=C1N[C@@H](C(=O)N1)C
• InChI: InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/t2-/m1/s1
• InChIKey: VMAQYKGITHDWKL-UWTATZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: (5R)-5-methylimidazolidine-2,4-dione
• Synonyms: (D)-5-methylhydantoin; (5R)-5-Methyl-2,4-imidazolidinedione; (R)-5-Methyl-2,4-imidazolidinedione; (R)-(+)-5-Methylhydantoin; 5(R)-Methylimidazolidine-2,4-dione; D-5-Methylhydantoin; (R)-5-Methylhydantoin

Database IDs

• CAS Number: 55147-68-7
• PubChem SID: 164229687
• PubChem CID: 1615267

CALCULATED PROPERTIES

• Acid pKa: 9.938543
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8814719
• LogD (pH = 7.4): -0.8826968
• Log P: -0.8814562
• Molar Refractivity: 25.54 cm^3
• Polarizability: 9.922667 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 145-155°C

Safety Information

• Storage Condition: -20°C Freezer

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base

DETAILS

Toronto Research Chemicals - M312100

A metabolite of Dihydropyrimidinase as a chiral substrate.

REFERENCES

• Dudley, K.H., et al.: Drug Metab. Dispos., 6, 133 (1978)