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

• ChemBase ID: 803446
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: [nH]1c(ncc1C=O)c1cc(ccc1)C
• Canonical SMILES: O=Cc1cnc([nH]1)c1cccc(c1)C
• InChI: InChI=1S/C11H10N2O/c1-8-3-2-4-9(5-8)11-12-6-10(7-14)13-11/h2-7H,1H3,(H,12,13)
• InChIKey: FWODTGHXDWYVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 9.198014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.960812
• LogD (pH = 7.4): 2.0185683
• Log P: 2.025471
• Molar Refractivity: 65.6171 cm^3
• Polarizability: 21.07916 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%