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

• ChemBase ID: 114507
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: n1n(c(=O)ccc1c1ccc(cc1)OC)CCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(=O)n(n1)CCCC(=O)O
• InChI: InChI=1S/C15H16N2O4/c1-21-12-6-4-11(5-7-12)13-8-9-14(18)17(16-13)10-2-3-15(19)20/h4-9H,2-3,10H2,1H3,(H,19,20)
• InChIKey: DOHWWZUESFRNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091674
• PubChem SID: 162101266
• PubChem CID: 52903559

CALCULATED PROPERTIES

• Acid pKa: 3.989771
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0897635
• LogD (pH = 7.4): -1.7353649
• Log P: 1.4295446
• Molar Refractivity: 77.6023 cm^3
• Polarizability: 29.08331 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.065

Product Information

• Purity: 95%