1-(2-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 245269
• Molecular Formular: C11H7FN2O3
• Molecular Mass: 234.1832832
• Monoisotopic Mass: 234.04407031
• SMILES: n1(nc(ccc1=O)C(=O)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(ccc1=O)C(=O)O
• InChI: InChI=1S/C11H7FN2O3/c12-7-3-1-2-4-9(7)14-10(15)6-5-8(13-14)11(16)17/h1-6H,(H,16,17)
• InChIKey: JGQPBHPEMZZFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)-6-oxopyridazine-3-carboxylic acid
• Synonyms: 1-(2-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09043202
• PubChem SID: 164301179
• PubChem CID: 16770912

CALCULATED PROPERTIES

• Acid pKa: 2.4480054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2404959
• LogD (pH = 7.4): -1.8263265
• Log P: 1.6870329
• Molar Refractivity: 57.123 cm^3
• Polarizability: 20.813496 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.968

Product Information

• Purity: 95%