methyl 3-(bromomethyl)-6-methylpyrazine-2-carboxylate

• ChemBase ID: 800701
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: c1(c(nc(cn1)C)C(=O)OC)CBr
• Canonical SMILES: COC(=O)c1nc(C)cnc1CBr
• InChI: InChI=1S/C8H9BrN2O2/c1-5-4-10-6(3-9)7(11-5)8(12)13-2/h4H,3H2,1-2H3
• InChIKey: BEXDYHRDNLPFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-6-methylpyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-(bromomethyl)-6-methylpyrazine-2-carboxylate
• Synonyms: METHYL 3-(BROMOMETHYL)-6-METHYLPYRAZINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7128076
• LogD (pH = 7.4): 0.71280766
• Log P: 0.71280766
• Molar Refractivity: 50.3172 cm^3
• Polarizability: 19.485014 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%