5,6-dimethyl 1,2,4-triazine-5,6-dicarboxylate

• ChemBase ID: 801521
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: n1ncnc(c1C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1nncnc1C(=O)OC
• InChI: InChI=1S/C7H7N3O4/c1-13-6(11)4-5(7(12)14-2)10-9-3-8-4/h3H,1-2H3
• InChIKey: PTJODRYDHKGTHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl 1,2,4-triazine-5,6-dicarboxylate
• IUPAC Traditional name: 5,6-dimethyl 1,2,4-triazine-5,6-dicarboxylate
• Synonyms: DIMETHYL 1,2,4-TRIAZINE-5,6-DICARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5513799
• LogD (pH = 7.4): -0.5513799
• Log P: -0.5513799
• Molar Refractivity: 45.8922 cm^3
• Polarizability: 16.770653 Å^3
• Polar Surface Area: 91.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%