2-methyl-4-(propan-2-yl)-1H-imidazole

• ChemBase ID: 811829
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: [nH]1c(nc(c1)C(C)C)C
• Canonical SMILES: CC(c1c[nH]c(n1)C)C
• InChI: InChI=1S/C7H12N2/c1-5(2)7-4-8-6(3)9-7/h4-5H,1-3H3,(H,8,9)
• InChIKey: FWNOUILZZKVNQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 4-isopropyl-2-methyl-1H-imidazole
• Synonyms: 4-ISOPROPYL-2-METHYLIMIDAZOLE

Database IDs

• CAS Number: 37455-52-0

CALCULATED PROPERTIES

• Acid pKa: 15.042497
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.018752834
• LogD (pH = 7.4): 1.1344458
• Log P: 1.3527328
• Molar Refractivity: 37.2464 cm^3
• Polarizability: 14.35238 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%