4,5-dichloro-2,3-dihydropyridazin-3-one

• ChemBase ID: 58249
• Molecular Formular: C4H2Cl2N2O
• Molecular Mass: 164.97748
• Monoisotopic Mass: 163.95441805
• SMILES: c1(c(=O)[nH]ncc1Cl)Cl
• Canonical SMILES: Clc1c(Cl)cn[nH]c1=O
• InChI: InChI=1S/C4H2Cl2N2O/c5-2-1-7-8-4(9)3(2)6/h1H,(H,8,9)
• InChIKey: VJWXIRQLLGYIDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2H-pyridazin-3-one
• Synonyms: 4,5-Dichloropyridazin-3(2H)-one; 4,5-Dichloro-2,3-dihydro-3-oxopyridazine; 4,5-Dichloropyridazin-3(2H)-one; 4,5-Dichloro-3(2H)-pyridazinone; 3-Hydroxy-4,5-dichloropyridazine; 4,5-Dichloro-2H-pyridazin-3-one; 4,5-Dichloro-3(2H)-pyridazone; 4,5-Dichloro-3-hydroxypyridazine; 4,5-Dichloro-6-oxo-1H-pyridazine; NSC 16127; NSC 17182; NSC 240022; 4,5-Dichloro-6-pyridazone; 4,5-Dichloro-3(2H)-pyridazinone; 4,5-Dichloro-3-hydroxypyridazine; 4,5-二氯哒嗪3(2H)酮; 4,5-二氯哒嗪-3(2H)-酮; 4,5-二氯-3-羟基哒嗪

Database IDs

• CAS Number: 932-22-9
• MDL Number: MFCD00051504
• Beilstein Number: 120959
• PubChem SID: 24858295; 162063012
• PubChem CID: 73247

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; DMSO; Methanol
• Apperance: Beige Solid
• Melting Point: 200-202°C; 200-204°C; 200-204°C; 204-206 °C(lit.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant
• RTECS: UR6182000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C4H2Cl2N2O

DETAILS

Sigma Aldrich - 303097

Packaging
25 g in glass bottle

Toronto Research Chemicals - D435826

A new labelled 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)