2-(5-bromofuran-2-yl)-1-methyl-1H-imidazole

• ChemBase ID: 798987
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: n1(c(ncc1)c1oc(cc1)Br)C
• Canonical SMILES: Brc1ccc(o1)c1nccn1C
• InChI: InChI=1S/C8H7BrN2O/c1-11-5-4-10-8(11)6-2-3-7(9)12-6/h2-5H,1H3
• InChIKey: YTOYNGHIXYTABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromofuran-2-yl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-(5-bromofuran-2-yl)-1-methylimidazole
• Synonyms: 2-(5-bromofuran-2-yl)-1-methyl-1H-imidazole

Database IDs

• CAS Number: 127702-53-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5436087
• LogD (pH = 7.4): 1.6313095
• Log P: 1.6325768
• Molar Refractivity: 58.8068 cm^3
• Polarizability: 18.972456 Å^3
• Polar Surface Area: 30.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%