6-(4-aminophenyl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 114292
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1n(c(=O)ccc1c1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C11H11N3O/c1-14-11(15)7-6-10(13-14)8-2-4-9(12)5-3-8/h2-7H,12H2,1H3
• InChIKey: PAPOUVTXLICLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-aminophenyl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(4-aminophenyl)-2-methylpyridazin-3-one
• Synonyms: 6-(4-aminophenyl)-2-methylpyridazin-3(2{H})-one

Database IDs

• MDL Number: MFCD16482231
• PubChem SID: 162099388
• PubChem CID: 22744372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7494373
• LogD (pH = 7.4): 0.7545669
• Log P: 0.7546327
• Molar Refractivity: 60.3005 cm^3
• Polarizability: 21.626516 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.402

Product Information

• Purity: 95+%