ethyl 4-methoxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 118579
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: n1(nc(c(cc1=O)OC)C(=O)OCC)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)c1nn(c(=O)cc1OC)c1ccccc1C
• InChI: InChI=1S/C15H16N2O4/c1-4-21-15(19)14-12(20-3)9-13(18)17(16-14)11-8-6-5-7-10(11)2/h5-9H,4H2,1-3H3
• InChIKey: SWDQOGJZYDWDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methoxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 4-methoxy-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
• Synonyms: ethyl 4-methoxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate

Database IDs

• MDL Number: MFCD08016752
• PubChem SID: 162102816
• PubChem CID: 7588664

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6597908
• LogD (pH = 7.4): 2.6597908
• Log P: 2.6597908
• Molar Refractivity: 78.1841 cm^3
• Polarizability: 29.264086 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.337

Product Information

• Purity: 95+%