2-bromo-3-methylpyrazine

• ChemBase ID: 60270
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1(nccnc1C)Br
• Canonical SMILES: Cc1nccnc1Br
• InChI: InChI=1S/C5H5BrN2/c1-4-5(6)8-3-2-7-4/h2-3H,1H3
• InChIKey: NDBBGCAETKIKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylpyrazine
• IUPAC Traditional name: 2-bromo-3-methylpyrazine
• Synonyms: 2-Bromo-3-methylpyrazine

Database IDs

• CAS Number: 120984-76-1
• MDL Number: MFCD08705769
• PubChem SID: 162026011
• PubChem CID: 12457513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6435407
• LogD (pH = 7.4): 0.6435457
• Log P: 0.64354575
• Molar Refractivity: 34.8007 cm^3
• Polarizability: 13.280863 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%