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

• ChemBase ID: 122043
• Molecular Formular: C11H7FN2O3
• Molecular Mass: 234.1832832
• Monoisotopic Mass: 234.04407031
• SMILES: n1c(c(=O)ccn1c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1ccc(=O)c(n1)C(=O)O
• InChI: InChI=1S/C11H7FN2O3/c12-7-1-3-8(4-2-7)14-6-5-9(15)10(13-14)11(16)17/h1-6H,(H,16,17)
• InChIKey: CKMATXNXEMOXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07427736
• PubChem SID: 162216396
• PubChem CID: 8022519

CALCULATED PROPERTIES

• Acid pKa: 3.1172435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13687365
• LogD (pH = 7.4): -0.967402
• Log P: 2.4915016
• Molar Refractivity: 67.4592 cm^3
• Polarizability: 20.823408 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%