2,5-dimethyl-1H-imidazole-4-carbaldehyde

• ChemBase ID: 798352
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: [nH]1c(nc(c1C)C=O)C
• Canonical SMILES: O=Cc1nc([nH]c1C)C
• InChI: InChI=1S/C6H8N2O/c1-4-6(3-9)8-5(2)7-4/h3H,1-2H3,(H,7,8)
• InChIKey: MFFWADYNIVRMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1H-imidazole-4-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1H-imidazole-4-carbaldehyde
• Synonyms: 2,5-dimethyl-1h-imidazole-4-carboxaldehyde

Database IDs

• CAS Number: 68282-52-0

CALCULATED PROPERTIES

• Acid pKa: 11.903502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10347276
• LogD (pH = 7.4): 0.54261076
• Log P: 0.5644473
• Molar Refractivity: 34.802 cm^3
• Polarizability: 12.591601 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%