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

• ChemBase ID: 114111
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1[nH]c(=O)c(cc1c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(=O)c(c1)N
• InChI: InChI=1S/C11H11N3O2/c1-16-8-4-2-7(3-5-8)10-6-9(12)11(15)14-13-10/h2-6H,1H3,(H2,12,13)(H,14,15)
• InChIKey: CILMMHOBAJASSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(4-methoxyphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-amino-6-(4-methoxyphenyl)-2H-pyridazin-3-one
• Synonyms: 4-amino-6-(4-methoxyphenyl)pyridazin-3(2{H})-one

Database IDs

• MDL Number: MFCD08052636
• PubChem SID: 162099286
• PubChem CID: 18801825

CALCULATED PROPERTIES

• Acid pKa: 10.11321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3181677
• LogD (pH = 7.4): 0.3174617
• Log P: 0.31820604
• Molar Refractivity: 60.7915 cm^3
• Polarizability: 22.3138 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.361

Product Information

• Purity: 95+%