2-tert-butyl-1H-imidazole-4-carbaldehyde

• ChemBase ID: 802316
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: [nH]1c(nc(c1)C=O)C(C)(C)C
• Canonical SMILES: O=Cc1c[nH]c(n1)C(C)(C)C
• InChI: InChI=1S/C8H12N2O/c1-8(2,3)7-9-4-6(5-11)10-7/h4-5H,1-3H3,(H,9,10)
• InChIKey: BSGNHGCLZZKFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1H-imidazole-4-carbaldehyde
• IUPAC Traditional name: 2-tert-butyl-1H-imidazole-4-carbaldehyde
• Synonyms: 2-TERT-BUTYL-1H-IMIDAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 68282-60-0

CALCULATED PROPERTIES

• Acid pKa: 11.18786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9895419
• LogD (pH = 7.4): 2.161612
• Log P: 2.1644225
• Molar Refractivity: 43.3547 cm^3
• Polarizability: 16.335985 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%