5-methyl-5-[4-(3-methylbutoxy)phenyl]imidazolidine-2,4-dione

• ChemBase ID: 250784
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1C(=O)C(NC1=O)(c1ccc(cc1)OCCC(C)C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C15H20N2O3/c1-10(2)8-9-20-12-6-4-11(5-7-12)15(3)13(18)16-14(19)17-15/h4-7,10H,8-9H2,1-3H3,(H2,16,17,18,19)
• InChIKey: QNZJWTRKDHNKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-[4-(3-methylbutoxy)phenyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-[4-(3-methylbutoxy)phenyl]imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-[4-(3-methylbutoxy)phenyl]imidazolidine-2,4-dione

Database IDs

• CAS Number: 68524-21-0
• MDL Number: MFCD00421421
• PubChem SID: 164306694
• PubChem CID: 2835307

CALCULATED PROPERTIES

• Acid pKa: 9.804127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3722003
• LogD (pH = 7.4): 2.370532
• Log P: 2.3722217
• Molar Refractivity: 75.0027 cm^3
• Polarizability: 29.273167 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%