5-bromo-2,3-dimethylpyrazine

• ChemBase ID: 292575
• Molecular Formular: C6H7BrN2
• Molecular Mass: 187.03718
• Monoisotopic Mass: 185.97926023
• SMILES: Cc1c(C)nc(Br)cn1
• Canonical SMILES: Brc1cnc(c(n1)C)C
• InChI: InChI=1S/C6H7BrN2/c1-4-5(2)9-6(7)3-8-4/h3H,1-2H3
• InChIKey: LACACUPDGFABKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dimethylpyrazine
• IUPAC Traditional name: 5-bromo-2,3-dimethylpyrazine
• Synonyms: 5-Bromo-2,3-dimethylpyrazine

Database IDs

• CAS Number: 111454-68-3
• PubChem SID: 180678106
• PubChem CID: 53411135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.77491266
• LogD (pH = 7.4): 0.7749159
• Log P: 0.77491593
• Molar Refractivity: 39.3922 cm^3
• Polarizability: 15.00871 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%