5-bromo-2,3-dimethoxypyrazine

• ChemBase ID: 69189
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: c1(c(nc(cn1)Br)OC)OC
• Canonical SMILES: COc1nc(Br)cnc1OC
• InChI: InChI=1S/C6H7BrN2O2/c1-10-5-6(11-2)9-4(7)3-8-5/h3H,1-2H3
• InChIKey: UANBJBLRCNEFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89466-19-3
• MDL Number: MFCD18205982
• PubChem SID: 162034918
• PubChem CID: 15114439

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3857481
• LogD (pH = 7.4): 1.3857481
• Log P: 1.3857481
• Molar Refractivity: 43.7626 cm^3
• Polarizability: 16.698273 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%