1-(furan-2-ylmethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 114089
• Molecular Formular: C10H8N2O4
• Molecular Mass: 220.18152
• Monoisotopic Mass: 220.04840675
• SMILES: n1n(c(=O)ccc1C(=O)O)Cc1occc1
• Canonical SMILES: OC(=O)c1ccc(=O)n(n1)Cc1ccco1
• InChI: InChI=1S/C10H8N2O4/c13-9-4-3-8(10(14)15)11-12(9)6-7-2-1-5-16-7/h1-5H,6H2,(H,14,15)
• InChIKey: XWKMHQDYZBQJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-6-oxopyridazine-3-carboxylic acid
• Synonyms: 1-(2-furylmethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16652637
• PubChem SID: 162100629
• PubChem CID: 33675922

CALCULATED PROPERTIES

• Acid pKa: 2.3278275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3432398
• LogD (pH = 7.4): -2.8461065
• Log P: 0.67109233
• Molar Refractivity: 54.1325 cm^3
• Polarizability: 19.869177 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+%