5-acetyl-1H-imidazole-2-carbaldehyde

• ChemBase ID: 803480
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: [nH]1c(ncc1C(=O)C)C=O
• Canonical SMILES: O=Cc1ncc([nH]1)C(=O)C
• InChI: InChI=1S/C6H6N2O2/c1-4(10)5-2-7-6(3-9)8-5/h2-3H,1H3,(H,7,8)
• InChIKey: NXGWFSJJHCNVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 4-acetyl-3H-imidazole-2-carbaldehyde
• Synonyms: 5-ACETYL-1H-IMIDAZOLE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 6.734462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.311139
• LogD (pH = 7.4): -0.8441964
• Log P: -0.28883556
• Molar Refractivity: 35.3411 cm^3
• Polarizability: 12.860552 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%