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

• ChemBase ID: 167150
• Molecular Formular: C4H2Cl2N2O
• Molecular Mass: 166.9642978
• Monoisotopic Mass: 165.94848784
• SMILES: [15n]1cc(c(c(=O)[15nH]1)Cl)Cl
• Canonical SMILES: Clc1c(Cl)c[15n][15nH]c1=O
• InChI: InChI=1S/C4H2Cl2N2O/c5-2-1-7-8-4(9)3(2)6/h1H,(H,8,9)/i7+1,8+1
• InChIKey: VJWXIRQLLGYIDI-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2,3-dihydro(1,2-^1^5N₂)pyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro(1,2-^1^5N₂)-2H-pyridazin-3-one
• Synonyms: 3-Hydroxy-4,5-dichloropyridazine-15N2; 4,5-Dichloro-2H-pyridazin-3-one-15N2; 4,5-Dichloro-3(2H)-pyridazinone-15N2; 4,5-Dichloro-3(2H)-pyridazone-15N2; 4,5-Dichloro-3-hydroxypyridazine-15N2; 4,5-Dichloro-6-oxo-1H-pyridazine-15N2; 4,5-Dichloro-6-pyridazone-15N2

Database IDs

• CAS Number: 1189481-89-7
• PubChem SID: 162261283
• PubChem CID: 46781255

CALCULATED PROPERTIES

• Acid pKa: 8.032361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7674711
• LogD (pH = 7.4): 0.68897843
• Log P: 0.76859856
• Molar Refractivity: 35.5435 cm^3
• Polarizability: 12.997762 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Beige Crystalline Solid

DETAILS

Toronto Research Chemicals - D435827

A new substituted pyridazinone with tuberculostatic action.

REFERENCES

• Wright, L., et al.: J. Antimicrob. Chemother., 12, 317 (1983)
• Choi, W., et al.: Anal. Biochem., 219, 368 (1983)
• Zacchino, S., et al.: J. Nat. Prod., 62, 1353 (1983)
• Urbina, J., et al.: Bioorg. Med. Chem., 8, 691 (1983)