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

• ChemBase ID: 273026
• Molecular Formular: C11H7FN2O3
• Molecular Mass: 234.1832832
• Monoisotopic Mass: 234.04407031
• SMILES: n1c(c(=O)ccn1c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)n1ccc(=O)c(n1)C(=O)O
• InChI: InChI=1S/C11H7FN2O3/c12-7-2-1-3-8(6-7)14-5-4-9(15)10(13-14)11(16)17/h1-6H,(H,16,17)
• InChIKey: OPNZTXSDJDVUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483248
• PubChem SID: 164328936
• PubChem CID: 51042762

CALCULATED PROPERTIES

• Acid pKa: 3.123588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14277276
• LogD (pH = 7.4): -0.96644455
• Log P: 2.4915016
• Molar Refractivity: 67.4592 cm^3
• Polarizability: 20.82393 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%