5-[2-(ethylselanyl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 168752
• Molecular Formular: C7H12N2O2Se
• Molecular Mass: 235.14238
• Monoisotopic Mass: 236.00639863
• SMILES: N1C(C(=O)NC1=O)CC[Se]CC
• Canonical SMILES: CC[Se]CCC1NC(=O)NC1=O
• InChI: InChI=1S/C7H12N2O2Se/c1-2-12-4-3-5-6(10)9-7(11)8-5/h5H,2-4H2,1H3,(H2,8,9,10,11)
• InChIKey: VVZGAZDWTYDPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(ethylselanyl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[2-(ethylselanyl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-[2-(Ethylseleno)ethyl]-2,4-imidazolidinedione; 5-[2-(Ethylseleno)ethyl]hydantoin

Database IDs

• CAS Number: 1219334-23-2
• PubChem SID: 162262884
• PubChem CID: 57374198

CALCULATED PROPERTIES

• Acid pKa: 9.9240675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5195162
• LogD (pH = 7.4): -0.520788
• Log P: -0.5195
• Molar Refractivity: 52.7479 cm^3
• Polarizability: 15.622983 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E925930

Intermediate in the preparation of Seleno-ethionine