5-amino-4-chloro-2-(2H5)phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 164068
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: n1(c(=O)c(c(cn1)N)Cl)c1ccccc1
• Canonical SMILES: Nc1cnn(c(=O)c1Cl)c1ccccc1
• InChI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
• InChIKey: WYKYKTKDBLFHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-2-(^2H₅)phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-amino-4-chloro-2-(^2H₅)phenylpyridazin-3-one
• Synonyms: 5-Amino-4-chloro-2-phenyl-3(2H)-pyridazinone-d5; 1-Phenyl-4-amino-5-chloropyridazin-6-one-d5; 5-Amino-4-chloro-2,3-dihydro-3-oxo-2-phenylpyridazine-d5; Betoxon-d5; Burex-d5; Chloridazon-d5; Chloridazone-d5; HS 119-1-d5; PAC-d5; Phenosane-d5; Pyramin-d5; Pyramin FL-d5; Pyramin turbo-d5; Pyramine-d5; Pyrazon-d5; Suzon-d5; Chloridazon-d5

Database IDs

• PubChem SID: 162258203
• PubChem CID: 71314678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1054422
• LogD (pH = 7.4): 1.1054422
• Log P: 1.1054422
• Molar Refractivity: 59.0514 cm^3
• Polarizability: 21.675575 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C340002

Labelled herbicide

REFERENCES

• Hollender, J., et al.: Environ. Sci. Technol., 43, 7862 (2009)
• Bollman, S., et al.: Weed Technol., 23, 264 (2009)
• Goudarzi, N., et al.: J. Agric. Food Chem., 57, 7153 (2009)