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

• ChemBase ID: 800700
• Molecular Formular: C8H9BrN2O3
• Molecular Mass: 261.07266
• Monoisotopic Mass: 259.97965416
• SMILES: c1(c(nc(cn1)OC)C(=O)OC)CBr
• Canonical SMILES: COc1cnc(c(n1)C(=O)OC)CBr
• InChI: InChI=1S/C8H9BrN2O3/c1-13-6-4-10-5(3-9)7(11-6)8(12)14-2/h4H,3H2,1-2H3
• InChIKey: ASHDWZGWEUSUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0182238
• LogD (pH = 7.4): 1.0182238
• Log P: 1.0182238
• Molar Refractivity: 52.5024 cm^3
• Polarizability: 20.329988 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%