6-(4-hydroxy-3-methoxyphenyl)pyridazin-3-ol

• ChemBase ID: 114168
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1nc(ccc1c1cc(c(cc1)O)OC)O
• Canonical SMILES: COc1cc(ccc1O)c1ccc(nn1)O
• InChI: InChI=1S/C11H10N2O3/c1-16-10-6-7(2-4-9(10)14)8-3-5-11(15)13-12-8/h2-6,14H,1H3,(H,13,15)
• InChIKey: RQSRGVSARMICCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-hydroxy-3-methoxyphenyl)pyridazin-3-ol
• IUPAC Traditional name: 6-(4-hydroxy-3-methoxyphenyl)pyridazin-3-ol
• Synonyms: 6-(4-hydroxy-3-methoxyphenyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652663
• PubChem SID: 162099128
• PubChem CID: 45496221

CALCULATED PROPERTIES

• Acid pKa: 8.4523945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.638026
• LogD (pH = 7.4): 1.6019231
• Log P: 1.6385348
• Molar Refractivity: 59.2671 cm^3
• Polarizability: 23.222336 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.613

Product Information

• Purity: 95+%