6-(3,4-dimethoxyphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 60087
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1[nH]c(=O)ccc1c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1ccc(=O)[nH]n1
• 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)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3,4-dimethoxyphenyl)-2H-pyridazin-3-one
• Synonyms: 6-(3,4-Dimethoxyphenyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD12439016
• PubChem SID: 162025828
• PubChem CID: 13136110

CALCULATED PROPERTIES

• Acid pKa: 10.345019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0445343
• LogD (pH = 7.4): 1.0441036
• Log P: 1.04454
• Molar Refractivity: 63.6298 cm^3
• Polarizability: 23.70373 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false