1-benzyl-2-(furan-2-yl)-1H-imidazole

• ChemBase ID: 798994
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1(c(ncc1)c1occc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1ccnc1c1ccco1
• InChI: InChI=1S/C14H12N2O/c1-2-5-12(6-3-1)11-16-9-8-15-14(16)13-7-4-10-17-13/h1-10H,11H2
• InChIKey: XDSFJXOLVUTTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-(furan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-benzyl-2-(furan-2-yl)imidazole
• Synonyms: 1-benzyl-2-(furan-2-yl)-1H-imidazole

Database IDs

• CAS Number: 701224-54-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8042526
• LogD (pH = 7.4): 2.8867586
• Log P: 2.8879418
• Molar Refractivity: 76.0146 cm^3
• Polarizability: 25.654585 Å^3
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%