ethyl 6-methylpyridazine-3-carboxylate

• ChemBase ID: 798837
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: n1nc(ccc1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nn1)C
• InChI: InChI=1S/C8H10N2O2/c1-3-12-8(11)7-5-4-6(2)9-10-7/h4-5H,3H2,1-2H3
• InChIKey: GNCUVFPHYFZIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methylpyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 6-methylpyridazine-3-carboxylate
• Synonyms: ethyl 6-methylpyridazine-3-carboxylate

Database IDs

• CAS Number: 64210-57-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45330504
• LogD (pH = 7.4): 0.4533088
• Log P: 0.45330885
• Molar Refractivity: 44.7578 cm^3
• Polarizability: 16.613384 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%