5-methyl-1-(4-methylphenyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 262883
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1(c(=O)[nH]cc1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(C)c[nH]c1=O
• InChI: InChI=1S/C11H12N2O/c1-8-3-5-10(6-4-8)13-9(2)7-12-11(13)14/h3-7H,1-2H3,(H,12,14)
• InChIKey: CGARJFOLRQLRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(4-methylphenyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 5-methyl-1-(4-methylphenyl)-3H-imidazol-2-one
• Synonyms: 5-methyl-1-(4-methylphenyl)-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD13195908
• PubChem SID: 164318793
• PubChem CID: 45792184

CALCULATED PROPERTIES

• Acid pKa: 10.584419
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2292502
• LogD (pH = 7.4): 2.2289908
• Log P: 2.2292535
• Molar Refractivity: 55.8792 cm^3
• Polarizability: 20.814669 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.877

Product Information

• Purity: 95%