1-[(4-bromophenyl)methyl]-2-methyl-1H-imidazole

• ChemBase ID: 275239
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: n1(c(ncc1)C)Cc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)Cn1ccnc1C
• InChI: InChI=1S/C11H11BrN2/c1-9-13-6-7-14(9)8-10-2-4-11(12)5-3-10/h2-7H,8H2,1H3
• InChIKey: GHUAUPIAGUEIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-2-methyl-1H-imidazole
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]-2-methylimidazole
• Synonyms: 1-[(4-bromophenyl)methyl]-2-methyl-1H-imidazole

Database IDs

• MDL Number: MFCD14647733
• PubChem SID: 164331149
• PubChem CID: 11736832

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6867756
• LogD (pH = 7.4): 2.4641356
• Log P: 2.6947424
• Molar Refractivity: 60.5856 cm^3
• Polarizability: 22.99802 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.637

Product Information

• Purity: 95%