2-(2-bromoethyl)-5-methoxypyrazine

• ChemBase ID: 814311
• Molecular Formular: C7H9BrN2O
• Molecular Mass: 217.06316
• Monoisotopic Mass: 215.98982492
• SMILES: c1c(ncc(n1)OC)CCBr
• Canonical SMILES: COc1cnc(cn1)CCBr
• InChI: InChI=1S/C7H9BrN2O/c1-11-7-5-9-6(2-3-8)4-10-7/h4-5H,2-3H2,1H3
• InChIKey: UYAJWYJVNQBPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethyl)-5-methoxypyrazine
• IUPAC Traditional name: 2-(2-bromoethyl)-5-methoxypyrazine
• Synonyms: 2-(2-bromoethyl)-5-methoxypyrazine

Database IDs

• CAS Number: 1196151-25-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0659045
• LogD (pH = 7.4): 1.0659091
• Log P: 1.0659091
• Molar Refractivity: 45.5485 cm^3
• Polarizability: 17.499779 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%