2-(3-methoxyphenyl)-1H-imidazole-5-carbaldehyde

• ChemBase ID: 803442
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: [nH]1c(ncc1C=O)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1ncc([nH]1)C=O
• InChI: InChI=1S/C11H10N2O2/c1-15-10-4-2-3-8(5-10)11-12-6-9(7-14)13-11/h2-7H,1H3,(H,12,13)
• InChIKey: BQVCHXJGVWKEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-(3-methoxyphenyl)-3H-imidazole-4-carbaldehyde
• Synonyms: 2-(3-METHOXYPHENYL)-1H-IMIDAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 9.143544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2964517
• LogD (pH = 7.4): 1.3467803
• Log P: 1.3543782
• Molar Refractivity: 67.0391 cm^3
• Polarizability: 21.825518 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%