5,5-bis(propan-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 108361
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: CC(C)C1(NC(=O)NC1=O)C(C)C
• Canonical SMILES: CC(C1(NC(=O)NC1=O)C(C)C)C
• InChI: InChI=1S/C9H16N2O2/c1-5(2)9(6(3)4)7(12)10-8(13)11-9/h5-6H,1-4H3,(H2,10,11,12,13)
• InChIKey: KTYKGWCUSJAWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-bis(propan-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5,5-diisopropylimidazolidine-2,4-dione
• Synonyms: 5,5-bis(ISOPROPYL)HYDANTOIN

Database IDs

• CAS Number: 52532-01-1
• PubChem SID: 162094364
• PubChem CID: 240584

CALCULATED PROPERTIES

• Acid pKa: 10.18567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3226213
• LogD (pH = 7.4): 1.1034427
• Log P: 1.3263001
• Molar Refractivity: 48.2445 cm^3
• Polarizability: 19.027044 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207093

MP Biomedicals Rare Chemical collection