3-(2-bromoethyl)imidazolidine-2,4-dione

• ChemBase ID: 254849
• Molecular Formular: C5H7BrN2O2
• Molecular Mass: 207.02528
• Monoisotopic Mass: 205.96908947
• SMILES: N1(C(=O)NCC1=O)CCBr
• Canonical SMILES: BrCCN1C(=O)CNC1=O
• InChI: InChI=1S/C5H7BrN2O2/c6-1-2-8-4(9)3-7-5(8)10/h1-3H2,(H,7,10)
• InChIKey: RCEOGODDAOCYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09817365
• PubChem SID: 164310759
• PubChem CID: 20469721

CALCULATED PROPERTIES

• Acid pKa: 10.9332075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37656087
• LogD (pH = 7.4): -0.37668505
• Log P: -0.3765593
• Molar Refractivity: 38.2696 cm^3
• Polarizability: 14.738574 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -0.683

Product Information

• Purity: 95%