4-(4-methoxyphenyl)-1H-imidazole

• ChemBase ID: 124705
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1c(c2ccc(cc2)OC)c[nH]c1
• Canonical SMILES: COc1ccc(cc1)c1c[nH]cn1
• InChI: InChI=1S/C10H10N2O/c1-13-9-4-2-8(3-5-9)10-6-11-7-12-10/h2-7H,1H3,(H,11,12)
• InChIKey: WQROVAMZYXDXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1H-imidazole
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1H-imidazole
• Synonyms: 4-(4-methoxyphenyl)-1H-imidazole

Database IDs

• PubChem SID: 162219058
• PubChem CID: 3792851

CALCULATED PROPERTIES

• Acid pKa: 13.810387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2522508
• LogD (pH = 7.4): 1.7168362
• Log P: 1.7301803
• Molar Refractivity: 50.2402 cm^3
• Polarizability: 20.635778 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true