1,2-dimethyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 24636
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1(c(cnc1C)C=O)C
• Canonical SMILES: Cn1c(C=O)cnc1C
• InChI: InChI=1S/C6H8N2O/c1-5-7-3-6(4-9)8(5)2/h3-4H,1-2H3
• InChIKey: XEMFQOKIINBGDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2,3-dimethylimidazole-4-carbaldehyde
• Synonyms: 1,2-Dimethyl-1H-imidazole-5-carboxaldehyde 97%; 1,2-Dimethyl-1H-imidazole-5-carbaldehyde

Database IDs

• CAS Number: 24134-12-1
• MDL Number: MFCD06589827
• PubChem SID: 160987943
• PubChem CID: 3159610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.57104594
• LogD (pH = 7.4): -0.17567147
• Log P: -0.16597994
• Molar Refractivity: 34.8117 cm^3
• Polarizability: 12.585992 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-77.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%