2-bromo-3-methoxypyrazine

• ChemBase ID: 287612
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: COc1c(Br)nccn1
• Canonical SMILES: COc1nccnc1Br
• InChI: InChI=1S/C5H5BrN2O/c1-9-5-4(6)7-2-3-8-5/h2-3H,1H3
• InChIKey: XOTABKNMXIIQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1209905-41-8
• MDL Number: MFCD15146832
• PubChem SID: 180673143
• PubChem CID: 45789981

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: 14.1344595 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%