1-(furan-2-ylmethyl)imidazolidine-2,4,5-trione

• ChemBase ID: 234304
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: N1(C(=O)NC(=O)C1=O)Cc1occc1
• Canonical SMILES: O=C1NC(=O)C(=O)N1Cc1ccco1
• InChI: InChI=1S/C8H6N2O4/c11-6-7(12)10(8(13)9-6)4-5-2-1-3-14-5/h1-3H,4H2,(H,9,11,13)
• InChIKey: FYFXGELWLVTAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(furan-2-ylmethyl)imidazolidine-2,4,5-trione
• Synonyms: 1-(2-furylmethyl)imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD05267730
• PubChem SID: 164290214
• PubChem CID: 2098017

CALCULATED PROPERTIES

• Acid pKa: 7.3218985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20170276
• LogD (pH = 7.4): -0.5312272
• Log P: -0.19528157
• Molar Refractivity: 43.3258 cm^3
• Polarizability: 16.543005 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.37

Product Information

• Purity: 95%