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

• ChemBase ID: 117944
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: N1(C(=O)NC(C1=O)C)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)C
• InChI: InChI=1S/C7H12N2O3/c1-5-6(10)9(3-4-12-2)7(11)8-5/h5H,3-4H2,1-2H3,(H,8,11)
• InChIKey: JPEZLALYRZXBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-methoxyethyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 3-(2-methoxyethyl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD21091625
• PubChem SID: 162091113
• PubChem CID: 13711661

CALCULATED PROPERTIES

• Acid pKa: 11.889509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70475584
• LogD (pH = 7.4): -0.70476955
• Log P: -0.70475566
• Molar Refractivity: 41.4802 cm^3
• Polarizability: 16.121458 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.737

Product Information

• Purity: 95+%