4-[3-(furan-2-yl)-6-oxo-1,6-dihydropyridazin-1-yl]butanoic acid

• ChemBase ID: 114508
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: n1n(c(=O)ccc1c1occc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1nc(ccc1=O)c1ccco1
• InChI: InChI=1S/C12H12N2O4/c15-11-6-5-9(10-3-2-8-18-10)13-14(11)7-1-4-12(16)17/h2-3,5-6,8H,1,4,7H2,(H,16,17)
• InChIKey: GAZVSXHCYJWGRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-6-oxo-1,6-dihydropyridazin-1-yl]butanoic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)-6-oxopyridazin-1-yl]butanoic acid
• Synonyms: 4-[3-(2-furyl)-6-oxopyridazin-1(6H)-yl]butanoic acid

Database IDs

• MDL Number: MFCD21091675
• PubChem SID: 162099624
• PubChem CID: 52903561

CALCULATED PROPERTIES

• Acid pKa: 4.1578636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7111791
• LogD (pH = 7.4): -2.4142165
• Log P: 0.64746255
• Molar Refractivity: 63.53 cm^3
• Polarizability: 23.50371 Å^3
• Polar Surface Area: 83.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.474

Product Information

• Purity: 95%