2-bromo-5-methoxypyrazine

• ChemBase ID: 66925
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: c1(cnc(cn1)OC)Br
• Canonical SMILES: COc1cnc(cn1)Br
• InChI: InChI=1S/C5H5BrN2O/c1-9-5-3-7-4(6)2-8-5/h2-3H,1H3
• InChIKey: YMDHKDFBWIRZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxypyrazine
• IUPAC Traditional name: 2-bromo-5-methoxypyrazine
• Synonyms: 2-Bromo-5-methoxy-1,4-diazine; 2-Bromo-5-methoxypyrazine

Database IDs

• CAS Number: 143250-10-6
• MDL Number: MFCD08235189
• PubChem SID: 162032661
• PubChem CID: 19756172

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94896185
• LogD (pH = 7.4): 0.94896185
• Log P: 0.94896185
• Molar Refractivity: 36.9859 cm^3
• Polarizability: 14.127504 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%