5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 247847
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: N1C(=O)NC(C1=O)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H12N2O4/c1-12(10(15)13-11(16)14-12)5-7-2-3-8-9(4-7)18-6-17-8/h2-4H,5-6H2,1H3,(H2,13,14,15,16)
• InChIKey: GLRYEKZAKBJMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD06655484
• PubChem SID: 164303757
• PubChem CID: 2997893

CALCULATED PROPERTIES

• Acid pKa: 10.139697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83085966
• LogD (pH = 7.4): 0.8300884
• Log P: 0.8308695
• Molar Refractivity: 60.6392 cm^3
• Polarizability: 23.777798 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%