5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

• ChemBase ID: 244143
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: N1C(=O)NC(C1=O)(CCc1ccc(cc1)O)C
• Canonical SMILES: O=C1NC(=O)NC1(C)CCc1ccc(cc1)O
• InChI: InChI=1S/C12H14N2O3/c1-12(10(16)13-11(17)14-12)7-6-8-2-4-9(15)5-3-8/h2-5,15H,6-7H2,1H3,(H2,13,14,16,17)
• InChIKey: XUIFFZGCVHKMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
• Synonyms: 5-[2-(4-hydroxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

Database IDs

• CAS Number: 91567-45-2
• MDL Number: MFCD06380309
• PubChem SID: 164300053
• PubChem CID: 4961761

CALCULATED PROPERTIES

• Acid pKa: 9.423152
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3485879
• LogD (pH = 7.4): 1.3445637
• Log P: 1.3486394
• Molar Refractivity: 61.4542 cm^3
• Polarizability: 23.703918 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.627

Product Information

• Purity: 95%