6-(1-benzofuran-2-yl)pyridazin-3-ol

• ChemBase ID: 114215
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: c1(oc2c(c1)cccc2)c1nnc(cc1)O
• Canonical SMILES: Oc1ccc(nn1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C12H8N2O2/c15-12-6-5-9(13-14-12)11-7-8-3-1-2-4-10(8)16-11/h1-7H,(H,14,15)
• InChIKey: ZHAOUISCSIVVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzofuran-2-yl)pyridazin-3-ol
• IUPAC Traditional name: 6-(1-benzofuran-2-yl)pyridazin-3-ol
• Synonyms: 6-(1-benzofuran-2-yl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652697
• PubChem SID: 162099368
• PubChem CID: 33676156

CALCULATED PROPERTIES

• Molar Refractivity: 59.5416 cm^3
• Polarizability: 24.524616 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.948797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1773756
• LogD (pH = 7.4): 2.072574
• Log P: 2.178896

PROPERTIES

Physical Property

• Partition Coefficient: 2.895

Product Information

• Purity: 95+%