5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase ID: 172901
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1c(ccc(c1)CC1(NC(=O)NC1=O)C)OC
• Canonical SMILES: COc1ccc(cc1)CC1(C)NC(=O)NC1=O
• InChI: InChI=1S/C12H14N2O3/c1-12(10(15)13-11(16)14-12)7-8-3-5-9(17-2)6-4-8/h3-6H,7H2,1-2H3,(H2,13,14,15,16)
• InChIKey: KWLVVXBHGRDQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
• Synonyms: 5-[(4-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione; 5-[(4-Methoxyphenyl)methyl]-5-methyl-2,4-imidazolidinedione; 5-(4'-Methoxybenzyl)-5-methylhydantoin

Database IDs

• CAS Number: 13500-24-8
• MDL Number: MFCD00800921
• PubChem SID: 164228811
• PubChem CID: 45039721

CALCULATED PROPERTIES

• Acid pKa: 10.176593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0499557
• LogD (pH = 7.4): 1.0492473
• Log P: 1.0499648
• Molar Refractivity: 61.3355 cm^3
• Polarizability: 23.77278 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 184-186°C; 196 - 198°C
• Hydrophobicity(logP): 0.684

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%