6-(5-methylfuran-2-yl)pyridazin-3-ol

• ChemBase ID: 114214
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(oc(cc1)C)c1nnc(cc1)O
• Canonical SMILES: Oc1ccc(nn1)c1ccc(o1)C
• InChI: InChI=1S/C9H8N2O2/c1-6-2-4-8(13-6)7-3-5-9(12)11-10-7/h2-5H,1H3,(H,11,12)
• InChIKey: CTUCDVXSQAWNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-methylfuran-2-yl)pyridazin-3-ol
• IUPAC Traditional name: 6-(5-methylfuran-2-yl)pyridazin-3-ol
• Synonyms: 6-(5-methyl-2-furyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652696
• PubChem SID: 162100542
• PubChem CID: 33676152

CALCULATED PROPERTIES

• Acid pKa: 8.023749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3582993
• LogD (pH = 7.4): 1.2683984
• Log P: 1.3595793
• Molar Refractivity: 48.3636 cm^3
• Polarizability: 18.741388 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.958

Product Information

• Purity: 95+%