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

• ChemBase ID: 114127
• Molecular Formular: C13H11FN2O4
• Molecular Mass: 278.2358432
• Monoisotopic Mass: 278.07028506
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2ccc(cc2)F)c(=O)cc1O
• InChI: InChI=1S/C13H11FN2O4/c1-2-20-13(19)12-10(17)7-11(18)16(15-12)9-5-3-8(14)4-6-9/h3-7,17H,2H2,1H3
• InChIKey: ZUYNPOMQPVLCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00243750
• PubChem SID: 162099287
• PubChem CID: 54699288

CALCULATED PROPERTIES

• Acid pKa: 4.282397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93520623
• LogD (pH = 7.4): -0.79949546
• Log P: 2.176244
• Molar Refractivity: 68.6081 cm^3
• Polarizability: 25.370127 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.93

Product Information

• Purity: 95+%