1-[(4-fluorophenyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 114088
• Molecular Formular: C12H9FN2O3
• Molecular Mass: 248.2098632
• Monoisotopic Mass: 248.05972038
• SMILES: n1n(c(=O)ccc1C(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(ccc1=O)C(=O)O
• InChI: InChI=1S/C12H9FN2O3/c13-9-3-1-8(2-4-9)7-15-11(16)6-5-10(14-15)12(17)18/h1-6H,7H2,(H,17,18)
• InChIKey: INRDWHCKWFIXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652636
• PubChem SID: 162099024
• PubChem CID: 33675919

CALCULATED PROPERTIES

• Acid pKa: 2.8291895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8618685
• LogD (pH = 7.4): -1.7381389
• Log P: 1.7535477
• Molar Refractivity: 61.958 cm^3
• Polarizability: 22.645237 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.732

Product Information

• Purity: 95+%