1-(2,6-diethylphenyl)-1H-imidazole

• ChemBase ID: 266916
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: n1(c2c(cccc2CC)CC)cncc1
• Canonical SMILES: CCc1cccc(c1n1cncc1)CC
• InChI: InChI=1S/C13H16N2/c1-3-11-6-5-7-12(4-2)13(11)15-9-8-14-10-15/h5-10H,3-4H2,1-2H3
• InChIKey: HLABUWOSYZYNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-diethylphenyl)-1H-imidazole
• IUPAC Traditional name: 1-(2,6-diethylphenyl)imidazole
• Synonyms: 1-(2,6-diethylphenyl)-1H-imidazole

Database IDs

• MDL Number: MFCD15209756
• PubChem SID: 164322826
• PubChem CID: 20471302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3483887
• LogD (pH = 7.4): 2.9502773
• Log P: 2.9879
• Molar Refractivity: 73.2908 cm^3
• Polarizability: 24.679337 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.136

Product Information

• Purity: 95%