1-(3,4-diethoxyphenyl)imidazolidine-2,4,5-trione

• ChemBase ID: 236464
• Molecular Formular: C13H14N2O5
• Molecular Mass: 278.26066
• Monoisotopic Mass: 278.09027156
• SMILES: N1(C(=O)NC(=O)C1=O)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)N1C(=O)NC(=O)C1=O
• InChI: InChI=1S/C13H14N2O5/c1-3-19-9-6-5-8(7-10(9)20-4-2)15-12(17)11(16)14-13(15)18/h5-7H,3-4H2,1-2H3,(H,14,16,18)
• InChIKey: KBXJFZCEJKOVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-diethoxyphenyl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(3,4-diethoxyphenyl)imidazolidine-2,4,5-trione
• Synonyms: 1-(3,4-diethoxyphenyl)imidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD06345731
• PubChem SID: 164292374
• PubChem CID: 2117405

CALCULATED PROPERTIES

• Acid pKa: 6.7578316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0531571
• LogD (pH = 7.4): 0.36608434
• Log P: 1.0762305
• Molar Refractivity: 68.5235 cm^3
• Polarizability: 26.43446 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.431

Product Information

• Purity: 95%