2-tert-butyl-5-chloro-1H-imidazole

• ChemBase ID: 803493
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: [nH]1c(ncc1Cl)C(C)(C)C
• Canonical SMILES: CC(c1ncc([nH]1)Cl)(C)C
• InChI: InChI=1S/C7H11ClN2/c1-7(2,3)6-9-4-5(8)10-6/h4H,1-3H3,(H,9,10)
• InChIKey: BBAMYICIMJMGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-chloro-1H-imidazole
• IUPAC Traditional name: 2-tert-butyl-4-chloro-3H-imidazole
• Synonyms: 2-TERT-BUTYL-5-CHLORO-1H-IMIDAZOLE

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.6556638
• LogD (pH = 7.4): 2.0848453
• Log P: 2.0964322
• Molar Refractivity: 41.9618 cm^3
• Polarizability: 16.336685 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.523187
• H Acceptors: 1

PROPERTIES

Product Information

• Purity: 98%