methyl 6-bromo-3-methoxypyrazine-2-carboxylate

• ChemBase ID: 802275
• Molecular Formular: C7H7BrN2O3
• Molecular Mass: 247.04608
• Monoisotopic Mass: 245.96400409
• SMILES: c1(c(nc(cn1)Br)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1nc(Br)cnc1OC
• InChI: InChI=1S/C7H7BrN2O3/c1-12-6-5(7(11)13-2)10-4(8)3-9-6/h3H,1-2H3
• InChIKey: YWGAPWVOZUZZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-3-methoxypyrazine-2-carboxylate
• IUPAC Traditional name: methyl 6-bromo-3-methoxypyrazine-2-carboxylate
• Synonyms: METHYL 6-BROMO-3-METHOXYPYRAZINE-2-CARBOXYLATE

Database IDs

• CAS Number: 259794-06-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1382892
• LogD (pH = 7.4): 1.1382892
• Log P: 1.1382892
• Molar Refractivity: 48.6392 cm^3
• Polarizability: 18.686596 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%