1-(4-fluorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 114122
• Molecular Formular: C11H7FN2O4
• Molecular Mass: 250.1826832
• Monoisotopic Mass: 250.03898493
• SMILES: n1c(c(cc(=O)n1c1ccc(cc1)F)O)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1nc(C(=O)O)c(cc1=O)O
• InChI: InChI=1S/C11H7FN2O4/c12-6-1-3-7(4-2-6)14-9(16)5-8(15)10(13-14)11(17)18/h1-5,15H,(H,17,18)
• InChIKey: DUQRMDICQHLSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10008579
• PubChem SID: 162099028
• PubChem CID: 54729766

CALCULATED PROPERTIES

• Acid pKa: 2.2509954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6839442
• LogD (pH = 7.4): -3.1691446
• Log P: 1.4402087
• Molar Refractivity: 59.0904 cm^3
• Polarizability: 21.512306 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.325

Product Information

• Purity: 95+%