4-phenyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 114421
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: [nH]1c(=O)[nH]cc1c1ccccc1
• Canonical SMILES: O=c1[nH]cc([nH]1)c1ccccc1
• InChI: InChI=1S/C9H8N2O/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11,12)
• InChIKey: JUCLXFPLJNDBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-phenyl-1,3-dihydroimidazol-2-one
• Synonyms: 4-phenyl-1,3-dihydro-2H-imidazol-2-one

Database IDs

• CAS Number: 6794-69-0
• MDL Number: MFCD00518909; MFCD09835019
• PubChem SID: 162099579
• PubChem CID: 11062677

CALCULATED PROPERTIES

• Acid pKa: 10.332511
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.93002343
• LogD (pH = 7.4): 0.9295605
• Log P: 0.93002933
• Molar Refractivity: 46.0277 cm^3
• Polarizability: 17.292423 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.132

Product Information

• Purity: 95+%