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

• ChemBase ID: 162879
• Molecular Formular: C5H7BrN2O2
• Molecular Mass: 207.02528
• Monoisotopic Mass: 205.96908947
• SMILES: N1C(C(=O)NC1=O)CCBr
• Canonical SMILES: BrCCC1NC(=O)NC1=O
• InChI: InChI=1S/C5H7BrN2O2/c6-2-1-3-4(9)8-5(10)7-3/h3H,1-2H2,(H2,7,8,9,10)
• InChIKey: FFNNVNAMCNAOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-bromoethyl)imidazolidine-2,4-dione
• Synonyms: 5-(2-Bromoethyl)-2,4-imidazolidinedione; NSC 401238; 5-(2-Bromoethyl)hydantoin

Database IDs

• CAS Number: 7471-52-5
• PubChem SID: 162257014
• PubChem CID: 344374

CALCULATED PROPERTIES

• Acid pKa: 9.666758
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.32834858
• LogD (pH = 7.4): -0.33063596
• Log P: -0.32831934
• Molar Refractivity: 37.9836 cm^3
• Polarizability: 14.738006 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B684265

Intermediate in the preparation of Seleno-ethionine