1-methyl-1H-imidazole-4-carbaldehyde

• ChemBase ID: 88976
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1cn(cc1C=O)C
• Canonical SMILES: Cn1cc(nc1)C=O
• InChI: InChI=1S/C5H6N2O/c1-7-2-5(3-8)6-4-7/h2-4H,1H3
• InChIKey: CQZXDIHVSPZIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-imidazole-4-carbaldehyde
• IUPAC Traditional name: 1-methylimidazole-4-carbaldehyde
• Synonyms: 4-Formyl-1-methyl-1H-imidazole; 1-Methyl-1H-imidazole-4-carboxaldehyde; 1-methyl-1H-imidazole-4-carbaldehyde

Database IDs

• CAS Number: 17289-26-8
• MDL Number: MFCD03411957
• PubChem SID: 162075862
• PubChem CID: 573419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.38345772
• LogD (pH = 7.4): 0.4643391
• Log P: 0.46549731
• Molar Refractivity: 30.1083 cm^3
• Polarizability: 10.83235 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%