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

• ChemBase ID: 276140
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: N1C(=O)C(NC1=O)(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C14H18N2O2/c1-9(2)8-10-4-6-11(7-5-10)14(3)12(17)15-13(18)16-14/h4-7,9H,8H2,1-3H3,(H2,15,16,17,18)
• InChIKey: NUIRIHYFBOQYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09728148
• PubChem SID: 164332050
• PubChem CID: 16781450

CALCULATED PROPERTIES

• Acid pKa: 9.836935
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.608533
• LogD (pH = 7.4): 2.6069856
• Log P: 2.6085527
• Molar Refractivity: 68.9091 cm^3
• Polarizability: 26.666733 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.002

Product Information

• Purity: 95%