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

• ChemBase ID: 114291
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1n(c(=O)ccc1c1cc(N)ccc1)C
• Canonical SMILES: Nc1cccc(c1)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C11H11N3O/c1-14-11(15)6-5-10(13-14)8-3-2-4-9(12)7-8/h2-7H,12H2,1H3
• InChIKey: SMRGXFJQKBJMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881862
• PubChem SID: 162101067
• PubChem CID: 24252578

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7479518
• LogD (pH = 7.4): 0.75454795
• Log P: 0.7546327
• Molar Refractivity: 60.3005 cm^3
• Polarizability: 21.627445 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.439

Product Information

• Purity: 95+%