ethyl 4-methoxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate

• ChemBase ID: 118578
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: n1c(c(cc(=O)n1c1ccccc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccccc2)c(=O)cc1OC
• InChI: InChI=1S/C14H14N2O4/c1-3-20-14(18)13-11(19-2)9-12(17)16(15-13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
• InChIKey: KXMAMWGQLNTPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methoxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate
• IUPAC Traditional name: ethyl 4-methoxy-6-oxo-1-phenylpyridazine-3-carboxylate
• Synonyms: ethyl 4-methoxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylate

Database IDs

• MDL Number: MFCD07804269
• PubChem SID: 162099094
• PubChem CID: 7588663

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1463695
• LogD (pH = 7.4): 2.1463695
• Log P: 2.1463695
• Molar Refractivity: 73.1429 cm^3
• Polarizability: 27.505146 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.041

Product Information

• Purity: 95+%