6-(2H-1,3-benzodioxol-5-yl)pyridazin-3-ol

• ChemBase ID: 114201
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: n1nc(ccc1c1cc2c(OCO2)cc1)O
• Canonical SMILES: Oc1ccc(nn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H8N2O3/c14-11-4-2-8(12-13-11)7-1-3-9-10(5-7)16-6-15-9/h1-5H,6H2,(H,13,14)
• InChIKey: GRNPSJYNWCVENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)pyridazin-3-ol
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)pyridazin-3-ol
• Synonyms: 6-(1,3-benzodioxol-5-yl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652687
• PubChem SID: 162099131
• PubChem CID: 10059150

CALCULATED PROPERTIES

• Acid pKa: 8.484306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7225317
• LogD (pH = 7.4): 1.6891098
• Log P: 1.7230048
• Molar Refractivity: 56.5899 cm^3
• Polarizability: 22.565413 Å^3
• Polar Surface Area: 64.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.635

Product Information

• Purity: 95+%