3-(2-bromoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 254911
• Molecular Formular: C7H11BrN2O2
• Molecular Mass: 235.07844
• Monoisotopic Mass: 234.0003896
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCBr
• Canonical SMILES: BrCCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C7H11BrN2O2/c1-7(2)5(11)10(4-3-8)6(12)9-7/h3-4H2,1-2H3,(H,9,12)
• InChIKey: MQGFAZCFOADYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-bromoethyl)-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-(2-bromoethyl)-5,5-dimethylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09813574
• PubChem SID: 164310821
• PubChem CID: 28165758

CALCULATED PROPERTIES

• Acid pKa: 10.522756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62496674
• LogD (pH = 7.4): 0.6246473
• Log P: 0.62497085
• Molar Refractivity: 47.4768 cm^3
• Polarizability: 18.293316 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.355

Product Information

• Purity: 95%