1,4-dimethyl-1H-imidazole

• ChemBase ID: 798243
• Molecular Formular: C5H8N2
• Molecular Mass: 96.13042
• Monoisotopic Mass: 96.06874827
• SMILES: n1(cnc(c1)C)C
• Canonical SMILES: Cn1cnc(c1)C
• InChI: InChI=1S/C5H8N2/c1-5-3-7(2)4-6-5/h3-4H,1-2H3
• InChIKey: BLHTXORQJNCSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-1H-imidazole
• IUPAC Traditional name: 1,4-dimethylimidazole
• Synonyms: 1,4-DIMETHYLIMIDAZOLE

Database IDs

• CAS Number: 6338-45-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.6297387
• LogD (pH = 7.4): 0.14161867
• Log P: 0.20982203
• Molar Refractivity: 28.501 cm^3
• Polarizability: 10.665292 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%