5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 166633
• Molecular Formular: C11H7ClF3N3O
• Molecular Mass: 289.6409896
• Monoisotopic Mass: 289.0229742
• SMILES: c1(cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F)N
• Canonical SMILES: Nc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N3O/c12-9-8(16)5-17-18(10(9)19)7-3-1-2-6(4-7)11(13,14)15/h1-5H,16H2
• InChIKey: JIEQNXJEEHWIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
• Synonyms: 5-Amino-4-chloro-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone; 5-amino-4-chloro-2-(α,α,α-trifluoro-m-tolyl)-3(2H)-pyridazinone; 4-Chloro-5-amino-2-(α,α,α-trifluoro-m-tolyl)-3(2H)-pyridazinone; SAN 9774; Desmethyl Norflurazon

Database IDs

• CAS Number: 23576-24-1
• PubChem SID: 162260766
• PubChem CID: 589268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9832907
• LogD (pH = 7.4): 1.9832907
• Log P: 1.9832907
• Molar Refractivity: 65.0251 cm^3
• Polarizability: 22.982138 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D296865

The major metabolite of Norflurazon (N684500) in soil.

REFERENCES

• Mazzola, E.P., et al.: J. Agric. Food Chem., 32, 1102 (1984)