2-(2-methylpropyl)-1H-imidazole

• ChemBase ID: 58313
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: c1c[nH]c(n1)CC(C)C
• Canonical SMILES: CC(Cc1ncc[nH]1)C
• InChI: InChI=1S/C7H12N2/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3,(H,8,9)
• InChIKey: RFXJLECGYGFJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)-1H-imidazole
• IUPAC Traditional name: 2-(2-methylpropyl)-1H-imidazole
• Synonyms: 2-Isobutyl-1H-imidazole

Database IDs

• CAS Number: 61491-92-7
• MDL Number: MFCD15146457
• PubChem SID: 162063076
• PubChem CID: 109093

CALCULATED PROPERTIES

• Acid pKa: 13.745669
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39823937
• LogD (pH = 7.4): 1.1685114
• Log P: 1.4099641
• Molar Refractivity: 37.23 cm^3
• Polarizability: 14.430119 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false