5-(furan-2-yl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 250754
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: C1(C(=O)NC(=O)N1)(c1occc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccco1
• InChI: InChI=1S/C8H8N2O3/c1-8(5-3-2-4-13-5)6(11)9-7(12)10-8/h2-4H,1H3,(H2,9,10,11,12)
• InChIKey: CLYDEKUAEQOFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(furan-2-yl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(2-furyl)-5-methylimidazolidine-2,4-dione

Database IDs

• CAS Number: 4615-71-8
• MDL Number: MFCD00461529
• PubChem SID: 164306664
• PubChem CID: 289051

CALCULATED PROPERTIES

• Acid pKa: 9.555543
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.020816311
• LogD (pH = 7.4): -0.023768933
• Log P: -0.020778533
• Molar Refractivity: 42.5082 cm^3
• Polarizability: 16.370008 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.222

Product Information

• Purity: 95%