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

• ChemBase ID: 85744
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: n1c([nH]cc1C=O)C
• Canonical SMILES: Cc1nc(c[nH]1)C=O
• InChI: InChI=1S/C5H6N2O/c1-4-6-2-5(3-8)7-4/h2-3H,1H3,(H,6,7)
• InChIKey: ZWULFIBGPXWGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-imidazole-4-carbaldehyde; 2-methyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-methyl-1H-imidazole-4-carbaldehyde; 2-methyl-3H-imidazole-4-carbaldehyde
• Synonyms: 4-Formyl-2-methyl-1H-imidazole; 2-Methyl-1H-imidazole-4-carboxaldehyde; 2-methyl-1H-imidazole-4-carbaldehyde; 4-Formyl-5-methylimidazole; 5-Methylimidazole-4-carboxaldehyde; 2-Methyl-1H-imidazole-5-carbaldehyde; 2-METHYLIMIDAZOLE-5-CARBOXALDEHYDE; 5-甲基咪唑-4-甲醛

Database IDs

• CAS Number: 35034-22-1; 68282-53-1
• MDL Number: MFCD00173725; MFCD00173728
• PubChem SID: 162072860
• PubChem CID: 2795878

CALCULATED PROPERTIES

• Acid pKa: 10.389087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.86780196
• LogD (pH = 7.4): -0.40326563
• Log P: -0.389656
• Molar Refractivity: 29.915 cm^3
• Polarizability: 10.833328 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-164°C°C; 166-170°C

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%; 99%