5-ethyl-5-(4-methoxyphenyl)-3-methylimidazolidine-2,4-dione

• ChemBase ID: 154342
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: CCC1(C(=O)N(C(=O)N1)C)c1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C13H16N2O3/c1-4-13(11(16)15(2)12(17)14-13)9-5-7-10(18-3)8-6-9/h5-8H,4H2,1-3H3,(H,14,17)
• InChIKey: RMGQLZCVLUJCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(4-methoxyphenyl)-3-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-(4-methoxyphenyl)-3-methylimidazolidine-2,4-dione
• Synonyms: (±)-5-Ethyl-5-(4-methoxyphenyl)-3-methylimidazolidine-2,4-dione; (±)-4′-Methoxymephenytoin

Database IDs

• MDL Number: MFCD00142317
• PubChem SID: 162248481
• PubChem CID: 17757234

CALCULATED PROPERTIES

• Acid pKa: 10.924782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5075004
• LogD (pH = 7.4): 1.5073738
• Log P: 1.507502
• Molar Refractivity: 66.0012 cm^3
• Polarizability: 25.602158 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white
• Melting Point: 152-154 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C13H16N2O3

DETAILS

Sigma Aldrich - UC131

Biochem/physiol Actions
Mephenytoin derivative; anticonvulsive derivative.