1-(4-bromobutyl)-2-methyl-1H-imidazole hydrobromide

• ChemBase ID: 242015
• Molecular Formular: C8H14Br2N2
• Molecular Mass: 298.01816
• Monoisotopic Mass: 295.95237246
• SMILES: n1(c(ncc1)C)CCCCBr.Br
• Canonical SMILES: BrCCCCn1ccnc1C.Br
• InChI: InChI=1S/C8H13BrN2.BrH/c1-8-10-5-7-11(8)6-3-2-4-9;/h5,7H,2-4,6H2,1H3;1H
• InChIKey: WNPGQHNRUDXYDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromobutyl)-2-methyl-1H-imidazole hydrobromide
• IUPAC Traditional name: 1-(4-bromobutyl)-2-methylimidazole hydrobromide
• Synonyms: 1-(4-bromobutyl)-2-methyl-1H-imidazole hydrobromide

Database IDs

• MDL Number: MFCD22565969
• PubChem SID: 164297925
• PubChem CID: 71756921

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6159026
• LogD (pH = 7.4): 1.3837204
• Log P: 1.6288241
• Molar Refractivity: 50.187 cm^3
• Polarizability: 18.910057 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.696

Product Information

• Purity: 95%