6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 287269
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: O=C1CC(C)C(=NN1)c1ccc(N)cc1
• Canonical SMILES: CC1CC(=O)NN=C1c1ccc(cc1)N
• InChI: InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)
• InChIKey: GDMRFHZLKNYRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-(4-aminophenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-(4-Aminophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one; 6-(4-AMinophenyl)-5-Methyl-4,5-dihydro-2H-pyridazin-3-one

Database IDs

• CAS Number: 36725-28-7
• PubChem SID: 180672800
• PubChem CID: 161928

CALCULATED PROPERTIES

• Acid pKa: 11.787519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08536208
• LogD (pH = 7.4): 0.6987103
• Log P: 0.7163743
• Molar Refractivity: 58.9083 cm^3
• Polarizability: 21.869774 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%