2-ethyl-1H-imidazole-4-carbaldehyde

• ChemBase ID: 798384
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: [nH]1c(nc(c1)C=O)CC
• Canonical SMILES: CCc1[nH]cc(n1)C=O
• InChI: InChI=1S/C6H8N2O/c1-2-6-7-3-5(4-9)8-6/h3-4H,2H2,1H3,(H,7,8)
• InChIKey: QXWHYVOBYWYFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1H-imidazole-4-carbaldehyde
• IUPAC Traditional name: 2-ethyl-1H-imidazole-4-carbaldehyde
• Synonyms: 2-ethyl-4-formylimidazole

Database IDs

• CAS Number: 83902-00-5

CALCULATED PROPERTIES

• Acid pKa: 11.439366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79333925
• LogD (pH = 7.4): 1.0605237
• Log P: 1.0654218
• Molar Refractivity: 34.2792 cm^3
• Polarizability: 12.665926 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%