6-(furan-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 56068
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(ccc(=O)[nH]n1)c1ccco1
• Canonical SMILES: O=c1ccc(n[nH]1)c1ccco1
• InChI: InChI=1S/C8H6N2O2/c11-8-4-3-6(9-10-8)7-2-1-5-12-7/h1-5H,(H,10,11)
• InChIKey: WUTQMDHLNJSJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(furan-2-yl)-2H-pyridazin-3-one
• Synonyms: 6-(furan-2-yl)pyridazin-3(2H)-one; 6-(2-Furyl)pyridazin-3(2H)-one; 6-(2-furyl)-3(2H)-pyridazinone

Database IDs

• CAS Number: 38530-07-3
• MDL Number: MFCD08289637
• PubChem SID: 162060831
• PubChem CID: 8032595

CALCULATED PROPERTIES

• Acid pKa: 10.278519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4201228
• LogD (pH = 7.4): 0.41962063
• Log P: 0.4201292
• Molar Refractivity: 43.0943 cm^3
• Polarizability: 15.56296 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false