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

• ChemBase ID: 114109
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1[nH]c(=O)c(cc1c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(=O)c(c1)N
• InChI: InChI=1S/C11H11N3O/c1-7-2-4-8(5-3-7)10-6-9(12)11(15)14-13-10/h2-6H,1H3,(H2,12,13)(H,14,15)
• InChIKey: BBFCXWDSWRGFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08052613
• PubChem SID: 162099285
• PubChem CID: 18801807

CALCULATED PROPERTIES

• Acid pKa: 10.113124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9892328
• LogD (pH = 7.4): 0.9885538
• Log P: 0.9892987
• Molar Refractivity: 59.3695 cm^3
• Polarizability: 21.545732 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.703

Product Information

• Purity: 95+%