2,5-dimethyl pyrazine-2,5-dicarboxylate

• ChemBase ID: 816121
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1c(ncc(n1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(nc1)C(=O)OC
• InChI: InChI=1S/C8H8N2O4/c1-13-7(11)5-3-10-6(4-9-5)8(12)14-2/h3-4H,1-2H3
• InChIKey: DQGTTXDDKDMEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl pyrazine-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-dimethyl pyrazine-2,5-dicarboxylate
• Synonyms: DIMETHYL PYRAZINE-2,5-DICARBOXYLATE

Database IDs

• CAS Number: 13051-89-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.08344446
• LogD (pH = 7.4): -0.08344446
• Log P: -0.08344446
• Molar Refractivity: 45.0508 cm^3
• Polarizability: 17.55579 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%