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

• ChemBase ID: 118581
• Molecular Formular: C14H13FN2O4
• Molecular Mass: 292.2624232
• Monoisotopic Mass: 292.08593513
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)F)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)F)c(=O)cc1OC
• InChI: InChI=1S/C14H13FN2O4/c1-3-21-14(19)13-11(20-2)8-12(18)17(16-13)10-6-4-9(15)5-7-10/h4-8H,3H2,1-2H3
• InChIKey: JIRWYJTXBVXXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07804270
• PubChem SID: 162098087
• PubChem CID: 7588667

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2890713
• LogD (pH = 7.4): 2.2890713
• Log P: 2.2890713
• Molar Refractivity: 73.3593 cm^3
• Polarizability: 27.256899 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.194

Product Information

• Purity: 95+%