6-(3,4-dimethoxyphenyl)pyridazin-3-ol

• ChemBase ID: 114188
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1nc(ccc1c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1cc(ccc1OC)c1ccc(nn1)O
• InChI: InChI=1S/C12H12N2O3/c1-16-10-5-3-8(7-11(10)17-2)9-4-6-12(15)14-13-9/h3-7H,1-2H3,(H,14,15)
• InChIKey: ZHNHPPJSMFUHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethoxyphenyl)pyridazin-3-ol
• IUPAC Traditional name: 6-(3,4-dimethoxyphenyl)pyridazin-3-ol
• Synonyms: 6-(3,4-dimethoxyphenyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16631564
• PubChem SID: 162099036
• PubChem CID: 13136110

CALCULATED PROPERTIES

• Acid pKa: 8.492104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7839624
• LogD (pH = 7.4): 1.7511133
• Log P: 1.7844288
• Molar Refractivity: 63.7494 cm^3
• Polarizability: 25.134861 Å^3
• Polar Surface Area: 64.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.62874

Product Information

• Purity: 95+%