1-(3-bromopropyl)-1H-imidazole hydrobromide

• ChemBase ID: 275263
• Molecular Formular: C6H10Br2N2
• Molecular Mass: 269.965
• Monoisotopic Mass: 267.92107233
• SMILES: n1cn(cc1)CCCBr.Br
• Canonical SMILES: BrCCCn1cncc1.Br
• InChI: InChI=1S/C6H9BrN2.BrH/c7-2-1-4-9-5-3-8-6-9;/h3,5-6H,1-2,4H2;1H
• InChIKey: WACWYHYMHYGGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropyl)-1H-imidazole hydrobromide
• IUPAC Traditional name: 1-(3-bromopropyl)imidazole hydrobromide
• Synonyms: 1-(3-bromopropyl)-1H-imidazole hydrobromide

Database IDs

• MDL Number: MFCD18917307
• PubChem SID: 164331173
• PubChem CID: 22106309

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.45554513
• LogD (pH = 7.4): 0.9197133
• Log P: 0.9883967
• Molar Refractivity: 41.1017 cm^3
• Polarizability: 15.366188 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%