2-bromo-5-(2-methyl-1H-imidazol-1-yl)pyrazine

• ChemBase ID: 804145
• Molecular Formular: C8H7BrN4
• Molecular Mass: 239.07198
• Monoisotopic Mass: 237.98540824
• SMILES: c1c(ncc(n1)n1c(ncc1)C)Br
• Canonical SMILES: Brc1cnc(cn1)n1ccnc1C
• InChI: InChI=1S/C8H7BrN4/c1-6-10-2-3-13(6)8-5-11-7(9)4-12-8/h2-5H,1H3
• InChIKey: LYYIIACQOPBYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(2-methyl-1H-imidazol-1-yl)pyrazine
• IUPAC Traditional name: 2-bromo-5-(2-methylimidazol-1-yl)pyrazine
• Synonyms: 2-BROMO-5-(2-METHYLIMIDAZOL-1-YL)PYRAZINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.080045275
• LogD (pH = 7.4): 0.8923611
• Log P: 0.99286234
• Molar Refractivity: 62.9118 cm^3
• Polarizability: 19.68011 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%