5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 231235
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: N1C(=O)C(NC1=O)(c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C12H14N2O4/c1-12(10(15)13-11(16)14-12)7-4-5-8(17-2)9(6-7)18-3/h4-6H,1-3H3,(H2,13,14,15,16)
• InChIKey: JXEXQYITISXIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3,4-dimethoxyphenyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(3,4-Dimethoxy-phenyl)-5-methyl-imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD03964701
• PubChem SID: 164287145
• PubChem CID: 3559619

CALCULATED PROPERTIES

• Acid pKa: 9.788369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6036102
• LogD (pH = 7.4): 0.60188025
• Log P: 0.6036323
• Molar Refractivity: 63.0437 cm^3
• Polarizability: 24.486696 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.704

Product Information

• Purity: 95%