5-amino-4-chloro-2,3-dihydro(1,2-15N2)pyridazin-3-one

• ChemBase ID: 166645
• Molecular Formular: C4H4ClN3O
• Molecular Mass: 147.5338778
• Monoisotopic Mass: 146.99835923
• SMILES: [15n]1cc(c(c(=O)[15nH]1)Cl)N
• Canonical SMILES: Nc1c[15n][15nH]c(=O)c1Cl
• InChI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)/i7+1,8+1
• InChIKey: FEWPCPCEGBPTAL-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-2,3-dihydro(1,2-^1^5N₂)pyridazin-3-one
• IUPAC Traditional name: 5-amino-4-chloro(1,2-^1^5N₂)-2H-pyridazin-3-one
• Synonyms: 5-Amino-4-chloro-3(2H)-pyridazinone-15N2; 5-Amino-4-chloro-3-pyridazinone-15N2; NSC 38293-15N2; Desphenyl Chloridazon-15N2

Database IDs

• PubChem SID: 162260778
• PubChem CID: 46781209

CALCULATED PROPERTIES

• Acid pKa: 9.045553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7763019
• LogD (pH = 7.4): -0.7847869
• Log P: -0.7761923
• Molar Refractivity: 34.3771 cm^3
• Polarizability: 12.210268 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Tan Solid
• Melting Point: 297-300°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D297002

The labelled metabolite in soil and sugar beets of Chloridazon.

REFERENCES

• Smith, D.T., et al.: Weed Sci., 18, 260 (1970)