1-(propan-2-yl)-1H-imidazole

• ChemBase ID: 294049
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: CC(n1ccnc1)C
• Canonical SMILES: CC(n1cncc1)C
• InChI: InChI=1S/C6H10N2/c1-6(2)8-4-3-7-5-8/h3-6H,1-2H3
• InChIKey: IPIORGCOGQZEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-isopropylimidazole
• Synonyms: 1-Isopropyl-1H-imidazole; 1-isopropylimidazole

Database IDs

• CAS Number: 4532-96-1
• MDL Number: MFCD00234239
• PubChem SID: 180679580
• PubChem CID: 10176113

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.32185495
• LogD (pH = 7.4): 0.78636867
• Log P: 0.85183483
• Molar Refractivity: 33.0769 cm^3
• Polarizability: 12.583297 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 97%