1-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

• ChemBase ID: 279804
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: N1(N=C(C(=O)O)CCC1=O)c1c(F)cccc1
• Canonical SMILES: O=C1CCC(=NN1c1ccccc1F)C(=O)O
• InChI: InChI=1S/C11H9FN2O3/c12-7-3-1-2-4-9(7)14-10(15)6-5-8(13-14)11(16)17/h1-4H,5-6H2,(H,16,17)
• InChIKey: GTLCODJHVHUOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
• Synonyms: 1-(2-fluorophenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444922
• PubChem SID: 164335714
• PubChem CID: 16228356

CALCULATED PROPERTIES

• Acid pKa: 2.5701122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2713596
• LogD (pH = 7.4): -1.9466246
• Log P: 1.561631
• Molar Refractivity: 56.053 cm^3
• Polarizability: 21.066673 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.737

Product Information

• Purity: 95%