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

• ChemBase ID: 114105
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: n1(nc(c2occc2)ccc1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(ccc1=O)c1ccco1
• InChI: InChI=1S/C10H8N2O4/c13-9-4-3-7(8-2-1-5-16-8)11-12(9)6-10(14)15/h1-5H,6H2,(H,14,15)
• InChIKey: BOVLYDIHHNLNCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652644
• PubChem SID: 162100540
• PubChem CID: 33675951

CALCULATED PROPERTIES

• Acid pKa: 3.5862715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.78681
• LogD (pH = 7.4): -3.2259924
• Log P: 0.12178859
• Molar Refractivity: 54.0756 cm^3
• Polarizability: 19.86541 Å^3
• Polar Surface Area: 83.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.056

Product Information

• Purity: 95+%