2-bromo-6-methoxypyrazine

• ChemBase ID: 88153
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: n1c(cncc1OC)Br
• Canonical SMILES: COc1cncc(n1)Br
• InChI: InChI=1S/C5H5BrN2O/c1-9-5-3-7-2-4(6)8-5/h2-3H,1H3
• InChIKey: FUBVVTKSPREWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methoxypyrazine
• IUPAC Traditional name: 2-bromo-6-methoxypyrazine
• Synonyms: 2-Bromo-6-methoxy-1,4-diazine; 2-Bromo-6-methoxypyrazine

Database IDs

• MDL Number: MFCD10688549
• PubChem SID: 162075182
• PubChem CID: 13319712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94896156
• LogD (pH = 7.4): 0.94896185
• Log P: 0.94896185
• Molar Refractivity: 36.9859 cm^3
• Polarizability: 14.127723 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold