1-(3-bromopropyl)-2-methyl-1H-imidazole hydrobromide

• ChemBase ID: 241221
• Molecular Formular: C7H12Br2N2
• Molecular Mass: 283.99158
• Monoisotopic Mass: 281.93672239
• SMILES: n1(c(ncc1)C)CCCBr.Br
• Canonical SMILES: Cc1nccn1CCCBr.Br
• InChI: InChI=1S/C7H11BrN2.BrH/c1-7-9-4-6-10(7)5-2-3-8;/h4,6H,2-3,5H2,1H3;1H
• InChIKey: NNYJSVXZKVUKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropyl)-2-methyl-1H-imidazole hydrobromide
• IUPAC Traditional name: 1-(3-bromopropyl)-2-methylimidazole hydrobromide
• Synonyms: 1-(3-bromopropyl)-2-methyl-1H-imidazole hydrobromide

Database IDs

• MDL Number: MFCD22421833
• PubChem SID: 164297131
• PubChem CID: 71756733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.09856548
• LogD (pH = 7.4): 0.86643666
• Log P: 1.1114614
• Molar Refractivity: 45.5424 cm^3
• Polarizability: 17.100485 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.317

Product Information

• Purity: 95%