5-methyl-1-phenyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 263271
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1(c(=O)[nH]cc1C)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C10H10N2O/c1-8-7-11-10(13)12(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,13)
• InChIKey: VCJPZTGMDULQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 5-methyl-1-phenyl-3H-imidazol-2-one
• Synonyms: 5-methyl-1-phenyl-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD13196025
• PubChem SID: 164319181
• PubChem CID: 15410808

CALCULATED PROPERTIES

• Acid pKa: 10.584281
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7158288
• LogD (pH = 7.4): 1.7155694
• Log P: 1.715832
• Molar Refractivity: 50.838 cm^3
• Polarizability: 19.05042 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.378

Product Information

• Purity: 95%