1-(4-bromobutyl)imidazolidine-2,4-dione

• ChemBase ID: 104039
• Molecular Formular: C7H11BrN2O2
• Molecular Mass: 235.07844
• Monoisotopic Mass: 234.0003896
• SMILES: BrCCCCN1CC(=O)NC1=O
• Canonical SMILES: BrCCCCN1CC(=O)NC1=O
• InChI: InChI=1S/C7H11BrN2O2/c8-3-1-2-4-10-5-6(11)9-7(10)12/h1-5H2,(H,9,11,12)
• InChIKey: XDRIUWCWJZKTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 1-(4-bromobutyl)imidazolidine-2,4-dione
• Synonyms: 5-(4-Bromobutyl)-2,4-imidazolidinedione; δ-BROMOBUTYLHYDANTOIN

Database IDs

• CAS Number: 28484-49-3
• PubChem SID: 162091574
• PubChem CID: 2735539

CALCULATED PROPERTIES

• Acid pKa: 9.683969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.200735
• LogD (pH = 7.4): 0.19853625
• Log P: 0.20076312
• Molar Refractivity: 47.7796 cm^3
• Polarizability: 18.292694 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-131°C

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154223

mp 129-131°C Purity: ≥98%