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

• ChemBase ID: 309059
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1cn(cc1)CCCBr
• Canonical SMILES: BrCCCn1cncc1
• InChI: InChI=1S/C6H9BrN2/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4H2
• InChIKey: SMHXSOKKHVQCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 144385-79-5
• MDL Number: MFCD11164480

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