2-propyl-1H-imidazole

• ChemBase ID: 70186
• Molecular Formular: C6H10N2
• Molecular Mass: 110.157
• Monoisotopic Mass: 110.08439833
• SMILES: c1(ncc[nH]1)CCC
• Canonical SMILES: CCCc1ncc[nH]1
• InChI: InChI=1S/C6H10N2/c1-2-3-6-7-4-5-8-6/h4-5H,2-3H2,1H3,(H,7,8)
• InChIKey: MKBBSFGKFMQPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-1H-imidazole
• IUPAC Traditional name: 2-propyl-1H-imidazole
• Synonyms: 2-Propylimidazole; 2-propyl-1H-imidazole

Database IDs

• CAS Number: 50995-95-4
• MDL Number: MFCD00059158
• PubChem SID: 162035910
• PubChem CID: 162617

CALCULATED PROPERTIES

• Acid pKa: 13.770746
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.10801208
• LogD (pH = 7.4): 0.8714713
• Log P: 1.1229451
• Molar Refractivity: 32.6814 cm^3
• Polarizability: 12.586735 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.298

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%