4-tert-butyl-1H-imidazole

• ChemBase ID: 59426
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: n1c(C(C)(C)C)c[nH]c1
• Canonical SMILES: CC(c1nc[nH]c1)(C)C
• InChI: InChI=1S/C7H12N2/c1-7(2,3)6-4-8-5-9-6/h4-5H,1-3H3,(H,8,9)
• InChIKey: ULKZTFQDSPKNMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1H-imidazole
• IUPAC Traditional name: 4-tert-butyl-1H-imidazole
• Synonyms: 4-tert-Butyl-1H-imidazole

Database IDs

• CAS Number: 21149-98-4
• MDL Number: MFCD18711525; MFCD18064644
• PubChem SID: 162064189
• PubChem CID: 498436

CALCULATED PROPERTIES

• Acid pKa: 14.390898
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9726185
• LogD (pH = 7.4): 1.7267424
• Log P: 1.7856824
• Molar Refractivity: 37.3067 cm^3
• Polarizability: 14.430391 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false