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

• ChemBase ID: 233014
• Molecular Formular: C11H6F4N2O3
• Molecular Mass: 290.1705528
• Monoisotopic Mass: 290.03145494
• SMILES: N1(c2c(c(cc(c2F)F)F)F)N=C(C(=O)O)CCC1=O
• Canonical SMILES: OC(=O)C1=NN(C(=O)CC1)c1c(F)c(F)cc(c1F)F
• InChI: InChI=1S/C11H6F4N2O3/c12-4-3-5(13)9(15)10(8(4)14)17-7(18)2-1-6(16-17)11(19)20/h3H,1-2H2,(H,19,20)
• InChIKey: HKUHQYDMVXEMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04632079
• PubChem SID: 164288924
• PubChem CID: 4658045

CALCULATED PROPERTIES

• Acid pKa: 1.8527383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2937142
• LogD (pH = 7.4): -1.5355833
• Log P: 1.9897368
• Molar Refractivity: 56.7022 cm^3
• Polarizability: 20.71142 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.026

Product Information

• Purity: 95%