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

• ChemBase ID: 308819
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1[nH]c(=O)ccc1c1cc(c(cc1)C)N
• Canonical SMILES: O=c1ccc(n[nH]1)c1ccc(c(c1)N)C
• InChI: InChI=1S/C11H11N3O/c1-7-2-3-8(6-9(7)12)10-4-5-11(15)14-13-10/h2-6H,12H2,1H3,(H,14,15)
• InChIKey: XEBUYOBIMYNSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-amino-4-methylphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3-amino-4-methylphenyl)-2H-pyridazin-3-one
• Synonyms: 6-(3-amino-4-methylphenyl)-3(2H)-pyridazinone

Database IDs

• CAS Number: 1030563-11-1
• MDL Number: MFCD11054024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0397129
• LogD (pH = 7.4): 1.0438828
• Log P: 1.044378
• Molar Refractivity: 60.445 cm^3
• Polarizability: 21.550615 Å^3
• Polar Surface Area: 67.48 Å^2