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

• ChemBase ID: 798599
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1(cnc(c1C)C=O)C
• Canonical SMILES: O=Cc1ncn(c1C)C
• InChI: InChI=1S/C6H8N2O/c1-5-6(3-9)7-4-8(5)2/h3-4H,1-2H3
• InChIKey: XLDAGVUDVRGWKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-imidazole-4-carbaldehyde
• IUPAC Traditional name: 1,5-dimethylimidazole-4-carbaldehyde
• Synonyms: 1,5-dimethyl-1h-imidazole-4-carbaldehyde

Database IDs

• CAS Number: 368833-94-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40145534
• LogD (pH = 7.4): 0.66012836
• Log P: 0.6650586
• Molar Refractivity: 35.258 cm^3
• Polarizability: 12.588649 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%