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

• ChemBase ID: 114116
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(n[nH]c(=O)c(c1)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(=O)c(c1)N
• InChI: InChI=1S/C11H11N3O2/c1-16-10-5-3-2-4-7(10)9-6-8(12)11(15)14-13-9/h2-6H,1H3,(H2,12,13)(H,14,15)
• InChIKey: BJFDGUSAZRXCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652649
• PubChem SID: 162100202
• PubChem CID: 33675973

CALCULATED PROPERTIES

• Acid pKa: 10.104431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31819412
• LogD (pH = 7.4): 0.31744695
• Log P: 0.31820604
• Molar Refractivity: 60.7915 cm^3
• Polarizability: 22.316236 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.359

Product Information

• Purity: 95+%