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

• ChemBase ID: 114113
• Molecular Formular: C10H8FN3O
• Molecular Mass: 205.1884232
• Monoisotopic Mass: 205.06514011
• SMILES: n1[nH]c(=O)c(cc1c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(=O)c(c1)N
• InChI: InChI=1S/C10H8FN3O/c11-7-3-1-6(2-4-7)9-5-8(12)10(15)14-13-9/h1-5H,(H2,12,13)(H,14,15)
• InChIKey: BNBGJFPJEZQPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08052640
• PubChem SID: 162099027
• PubChem CID: 18801829

CALCULATED PROPERTIES

• Acid pKa: 10.113106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61856383
• LogD (pH = 7.4): 0.6178351
• Log P: 0.61857927
• Molar Refractivity: 54.5447 cm^3
• Polarizability: 19.498854 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.558

Product Information

• Purity: 95+%