4,5-dimethyl-1H-imidazole-2-carbaldehyde

• ChemBase ID: 291903
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: Cc1c(C)nc([nH]1)C=O
• Canonical SMILES: O=Cc1[nH]c(c(n1)C)C
• InChI: InChI=1S/C6H8N2O/c1-4-5(2)8-6(3-9)7-4/h3H,1-2H3,(H,7,8)
• InChIKey: BOXPJRBSLSQXKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1H-imidazole-2-carbaldehyde
• IUPAC Traditional name: 4,5-dimethyl-1H-imidazole-2-carbaldehyde
• Synonyms: 4,5-Dimethyl-1H-imidazole-2-carbaldehyde; 4,5-dimethyl-1h-imidazole-2-carboxaldehyde

Database IDs

• CAS Number: 118474-44-5
• MDL Number: MFCD08668239
• PubChem SID: 180677434
• PubChem CID: 12657117

CALCULATED PROPERTIES

• Acid pKa: 11.879481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4957689
• LogD (pH = 7.4): 0.5634942
• Log P: 0.5644473
• Molar Refractivity: 34.802 cm^3
• Polarizability: 12.594102 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%