5-(4-bromobutyl)imidazolidine-2,4-dione

• ChemBase ID: 91996
• Molecular Formular: C7H11BrN2O2
• Molecular Mass: 235.07844
• Monoisotopic Mass: 234.0003896
• SMILES: N1C(=O)NC(=O)C1CCCCBr
• Canonical SMILES: BrCCCCC1NC(=O)NC1=O
• InChI: InChI=1S/C7H11BrN2O2/c8-4-2-1-3-5-6(11)10-7(12)9-5/h5H,1-4H2,(H2,9,10,11,12)
• InChIKey: TWRKXHFCQVEYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromobutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(4-bromobutyl)imidazolidine-2,4-dione
• Synonyms: 5-(4-Bromobut-1-yl)imidazolidine-2,4-dione; 5-(4-Bromobut-1-yl)-2,4-dioxoimidazolidine; 5-(4-Bromobut-1-yl)hydantoin; 5-(4-Bromobutyl)-2,4-imidazolidinedione; 5-(4-Bromobutyl)hydantoin; 5-δ-Bromobutylhydantoin

Database IDs

• CAS Number: 28484-49-3
• MDL Number: MFCD00832189
• PubChem SID: 162078694
• PubChem CID: 567967

CALCULATED PROPERTIES

• Acid pKa: 9.679055
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.63358355
• LogD (pH = 7.4): 0.6313599
• Log P: 0.633612
• Molar Refractivity: 47.2292 cm^3
• Polarizability: 18.292694 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol
• Apperance: Colourless Crystals
• Melting Point: 129-131°C; 129-131°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant/Store at -20oC

REFERENCES

• Can. J. Res., 26B, 387 (1948)