4-(4-methoxyphenyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 114423
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: [nH]1c(=O)[nH]cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C10H10N2O2/c1-14-8-4-2-7(3-5-8)9-6-11-10(13)12-9/h2-6H,1H3,(H2,11,12,13)
• InChIKey: PQKFEZPGBWKPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09036001
• PubChem SID: 162100594
• PubChem CID: 23009425

CALCULATED PROPERTIES

• Acid pKa: 10.337406
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7723523
• LogD (pH = 7.4): 0.77189445
• Log P: 0.7723581
• Molar Refractivity: 52.4909 cm^3
• Polarizability: 19.817987 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.088

Product Information

• Purity: 95+%