4-(4-methoxyphenyl)-1H-imidazole-2-carbaldehyde

• ChemBase ID: 803431
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: [nH]1c(nc(c1)c1ccc(cc1)OC)C=O
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(n1)C=O
• InChI: InChI=1S/C11H10N2O2/c1-15-9-4-2-8(3-5-9)10-6-12-11(7-14)13-10/h2-7H,1H3,(H,12,13)
• InChIKey: DFDINOKGTDQRTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1H-imidazole-2-carbaldehyde
• Synonyms: 4-(4-METHOXYPHENYL)-1H-IMIDAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 10.704111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1055467
• LogD (pH = 7.4): 2.10867
• Log P: 2.1089203
• Molar Refractivity: 56.2882 cm^3
• Polarizability: 22.51316 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%