4,5-Dichloro-2-(m-tolyl)pyridazin-3(2H)-one

Base Information

• Chemical Name: 4,5-Dichloro-2-(m-tolyl)pyridazin-3(2H)-one
• CAS No.: 41931-13-9
• Molecular Formula: C11H8Cl2N2O
• Molecular Weight: 255.103
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30354705
• Wikidata: Q82133042
• ChEMBL ID: CHEMBL607553
• Mol file: 41931-13-9.mol

Synonyms:4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;LCS-1 compound;superoxide dismutase inhibitor LCS-1

Chemical Property of 4,5-Dichloro-2-(m-tolyl)pyridazin-3(2H)-one

Chemical Property:

• Vapor Pressure: 9.1E-05mmHg at 25°C
• Melting Point: 117 °C
• Refractive Index: 1.627
• Boiling Point: 339.6oC at 760 mmHg
• PKA: -3.29±0.60(Predicted)
• Flash Point: 159.2oC
• PSA: 34.89000
• Density: 1.39g/cm3
• LogP: 2.84770
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble10mg/mL (clear solutikon, warmed)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 254.0013683
• Heavy Atom Count: 16
• Complexity: 365

Purity/Quality:

97% ^*data from raw suppliers

LCS1 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,Xi
• Hazard Codes: T,Xi
• Statements: 25-36
• Safety Statements: 26-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)N2C(=O)C(=C(C=N2)Cl)Cl
• Uses: LCS 1 is an inhibitor of Superoxide Dismutase 1 (SOD1).

Technology Process of 4,5-Dichloro-2-(m-tolyl)pyridazin-3(2H)-one

There total 2 articles about 4,5-Dichloro-2-(m-tolyl)pyridazin-3(2H)-one which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

mucochloric acid (90351-49-8) + m-tolylhydrazine (536-89-0) → LCS-1 (41931-13-9)

Guidance literature:

With hydrogenchloride; In water; at 100 ℃; for 5h;

Reference yield:

Mucochloric acid (766-40-5) + m-tolylhydrazine (536-89-0) → LCS-1 (41931-13-9)

Guidance literature:

With hydrogenchloride; water; for 3h; Reflux;

DOI:10.1016/j.bmc.2009.08.067

Reference yield: 80.0%

iodobenzene (591-50-4) + LCS-1 (41931-13-9) → 4,5-dichloro-2-(4-methyl-[1,1'-biphenyl]-2-yl)pyridazin-3(2H)-one

Guidance literature:

With silver(I) acetate; palladium diacetate; trifluoroacetic acid; at 100 ℃;

DOI:10.1039/c4ob02061h

upstream raw materials:

mucochloric acid

m-tolylhydrazine

Mucochloric acid

Downstream raw materials:

5-chloro-4-(diethylamino)-2-(3-methylphenyl)pyridazin-3(2H)-one

4-chloro-5-(diethylamino)-2-(3-methylphenyl)pyridazin-3(2H)-one

4-chloro-5-ethoxy-2-(3-methylphenyl)pyridazin-3(2H)-one

5-iodo-2-(3-methylphenyl)pyridazin-3(2H)-one