2-butyl-1H-imidazole

• ChemBase ID: 294236
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: CCCCc1ncc[nH]1
• Canonical SMILES: CCCCc1ncc[nH]1
• InChI: InChI=1S/C7H12N2/c1-2-3-4-7-8-5-6-9-7/h5-6H,2-4H2,1H3,(H,8,9)
• InChIKey: SLLDUURXGMDOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1H-imidazole
• IUPAC Traditional name: 2-butyl-1H-imidazole
• Synonyms: 2-Butyl-1H-imidazole

Database IDs

• CAS Number: 50790-93-7
• MDL Number: MFCD00792664
• PubChem SID: 180679767
• PubChem CID: 11815351

CALCULATED PROPERTIES

• Acid pKa: 13.768615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5528497
• LogD (pH = 7.4): 1.3169091
• Log P: 1.5675137
• Molar Refractivity: 37.2824 cm^3
• Polarizability: 14.430201 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%