6-(4-hydroxy-3-methoxyphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 124528
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1[nH]c(=O)ccc1c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1ccc(=O)[nH]n1
• 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)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(4-hydroxy-3-methoxyphenyl)-2H-pyridazin-3-one
• Synonyms: 6-(4-hydroxy-3-methoxyphenyl)pyridazin-3(2H)-one

Database IDs

• PubChem SID: 162218881
• PubChem CID: 45496221

CALCULATED PROPERTIES

• Acid pKa: 9.501713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.89860356
• LogD (pH = 7.4): 0.89529675
• Log P: 0.898646
• Molar Refractivity: 59.1475 cm^3
• Polarizability: 21.80096 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true