4-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]butanoic acid

• ChemBase ID: 114505
• Molecular Formular: C14H13FN2O3
• Molecular Mass: 276.2630232
• Monoisotopic Mass: 276.09102051
• SMILES: n1n(c(=O)ccc1c1ccc(cc1)F)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1nc(ccc1=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H13FN2O3/c15-11-5-3-10(4-6-11)12-7-8-13(18)17(16-12)9-1-2-14(19)20/h3-8H,1-2,9H2,(H,19,20)
• InChIKey: SVURPXSMEQLKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]butanoic acid
• IUPAC Traditional name: 4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]butanoic acid
• Synonyms: 4-[3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl]butanoic acid

Database IDs

• MDL Number: MFCD21091672
• PubChem SID: 162099536
• PubChem CID: 52903555

CALCULATED PROPERTIES

• Acid pKa: 3.9008932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1250826
• LogD (pH = 7.4): -1.4832122
• Log P: 1.7299179
• Molar Refractivity: 71.3555 cm^3
• Polarizability: 26.278587 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.262

Product Information

• Purity: 95%