5-amino-4-chloro-2,3-dihydropyridazin-3-one

• ChemBase ID: 166644
• Molecular Formular: C4H4ClN3O
• Molecular Mass: 145.54706
• Monoisotopic Mass: 145.00428944
• SMILES: n1cc(c(c(=O)[nH]1)Cl)N
• Canonical SMILES: Nc1cn[nH]c(=O)c1Cl
• InChI: InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
• InChIKey: FEWPCPCEGBPTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-amino-4-chloro-2H-pyridazin-3-one
• Synonyms: 5-Amino-4-chloropyridazin-3(2H)-one; 5-Amino-4-chloro-3(2H)-pyridazinone; 5-Amino-4-chloro-3-pyridazinone; NSC 38293; Desphenyl Chloridazon; 5-amino-4-chloro-2,3-dihydropyridazin-3-one

Database IDs

• CAS Number: 6339-19-1
• MDL Number: MFCD01632362
• PubChem SID: 162260777
• PubChem CID: 95827

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: >300°C (dec.); 299 - 301°C
• Hydrophobicity(logP): -1.267

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - D297000

The metabolite in soil and sugar beets of Chloridazon.

REFERENCES

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