5-bromo-1,4-dimethyl-1H-imidazole

• ChemBase ID: 798245
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1(cnc(c1Br)C)C
• Canonical SMILES: Cn1cnc(c1Br)C
• InChI: InChI=1S/C5H7BrN2/c1-4-5(6)8(2)3-7-4/h3H,1-2H3
• InChIKey: HSWDPTMDFFUMQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,4-dimethyl-1H-imidazole
• IUPAC Traditional name: 5-bromo-1,4-dimethylimidazole
• Synonyms: 5-broMo-1,4-diMethyl-1H-iMidazole

Database IDs

• CAS Number: 861325-16-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.35058355
• LogD (pH = 7.4): 0.67206347
• Log P: 0.67893016
• Molar Refractivity: 35.9058 cm^3
• Polarizability: 13.637682 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%