5-[1-(2,3-dimethylphenyl)ethenyl]-1H-imidazole

• ChemBase ID: 288906
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: C=C(c1cnc[nH]1)c1cccc(C)c1C
• Canonical SMILES: Cc1cccc(c1C)C(=C)c1cnc[nH]1
• InChI: InChI=1S/C13H14N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8H,3H2,1-2H3,(H,14,15)
• InChIKey: YJOFSWIMUJKAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-dimethylphenyl)ethenyl]-1H-imidazole
• IUPAC Traditional name: 4-[1-(2,3-dimethylphenyl)ethenyl]-3H-imidazole
• Synonyms: 5-[1-(2,3-Dimethylphenyl)ethenyl]-1H-imidazole

Database IDs

• CAS Number: 1021949-47-2
• PubChem SID: 180674437
• PubChem CID: 10845647

CALCULATED PROPERTIES

• Acid pKa: 12.261471
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.466889
• LogD (pH = 7.4): 2.9260247
• Log P: 2.9715204
• Molar Refractivity: 72.2117 cm^3
• Polarizability: 23.809881 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%