4-methyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 71625
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(c(nc[nH]1)C)C=O
• Canonical SMILES: Cc1nc[nH]c1C=O
• InChI: InChI=1S/C5H6N2O/c1-4-5(2-8)7-3-6-4/h2-3H,1H3,(H,6,7)
• InChIKey: KMWCSNCNHSEXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-imidazole-5-carbaldehyde; 5-methyl-1H-imidazole-4-carbaldehyde
• IUPAC Traditional name: 5-methyl-3H-imidazole-4-carbaldehyde; 5-methyl-1H-imidazole-4-carbaldehyde
• Synonyms: 4-Methyl-1H-imidazole-5-carbaldehyde; 4-Methyl-5-imidazolecarboxaldehyde; 5-Formyl-4-methyl-1H-imidazole; 4-Methyl-1H-imidazole-5-carboxaldehyde; 5-Methyl-1H-imidazole-4-carbaldehyde; 5-甲基咪唑-4-甲醛

Database IDs

• CAS Number: 68282-53-1
• MDL Number: MFCD00173728
• PubChem SID: 162037101; 24864428
• PubChem CID: 2795887

CALCULATED PROPERTIES

• Acid pKa: 11.452629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11566168
• LogD (pH = 7.4): 0.43456796
• Log P: 0.44138256
• Molar Refractivity: 30.3613 cm^3
• Polarizability: 10.835986 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-170 °C(lit.); 168-170°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H6N2O

DETAILS

Sigma Aldrich - 392154

Packaging
5 g in glass bottle