2-bromo-5-methylpyrazine

• ChemBase ID: 180369
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1(cnc(cn1)C)Br
• Canonical SMILES: Cc1ncc(nc1)Br
• InChI: InChI=1S/C5H5BrN2/c1-4-2-8-5(6)3-7-4/h2-3H,1H3
• InChIKey: OBZRGWKVWAXNKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methylpyrazine
• IUPAC Traditional name: 2-bromo-5-methylpyrazine
• Synonyms: 2-Bromo-5-methyl-pyrazine; 2-bromo-5-methylpyrazine

Database IDs

• CAS Number: 98006-90-7
• PubChem SID: 164236279
• PubChem CID: 22419346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.64354235
• LogD (pH = 7.4): 0.64354575
• Log P: 0.64354575
• Molar Refractivity: 34.8007 cm^3
• Polarizability: 13.279708 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%