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

• ChemBase ID: 31920
• Molecular Formular: C11H7FN2O3
• Molecular Mass: 234.1832832
• Monoisotopic Mass: 234.04407031
• SMILES: n1n(c(=O)ccc1C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(ccc1=O)C(=O)O
• InChI: InChI=1S/C11H7FN2O3/c12-7-1-3-8(4-2-7)14-10(15)6-5-9(13-14)11(16)17/h1-6H,(H,16,17)
• InChIKey: VNHLEFHDAHNXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylic acid
• Synonyms: 1-(4-Fluoro-phenyl)-6-oxo-1,6-dihydro-pyridazine-3-carboxylic acid; 1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09049470
• PubChem SID: 160995227
• PubChem CID: 16777017

CALCULATED PROPERTIES

• Acid pKa: 2.4256668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2571254
• LogD (pH = 7.4): -1.8271201
• Log P: 1.6870329
• Molar Refractivity: 57.123 cm^3
• Polarizability: 20.812185 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.947

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%