Ethyl 5-(2-methylphenyl)pyrazolidine-3-carboxylate

Base Information

• Chemical Name: Ethyl 5-(2-methylphenyl)pyrazolidine-3-carboxylate
• CAS No.: 942040-15-5
• Molecular Formula: C13H14N2O2
• Molecular Weight: 230.266
• Hs Code.: 2933199090
• DSSTox Substance ID: DTXSID10702144
• Mol file: 942040-15-5.mol

Synonyms:DTXSID10702144;ethyl 5-(2-methylphenyl)pyrazolidine-3-carboxylate

Chemical Property of Ethyl 5-(2-methylphenyl)pyrazolidine-3-carboxylate

Chemical Property:

• PSA: 50.36000
• LogP: 2.12330
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 234.136827821
• Heavy Atom Count: 17
• Complexity: 270

Purity/Quality:

NLT 98% ^*data from raw suppliers

Ethyl5-(2-methylphenyl)-2H-pyrazole-3-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C1CC(NN1)C2=CC=CC=C2C

Technology Process of Ethyl 5-(2-methylphenyl)pyrazolidine-3-carboxylate

There total 3 articles about Ethyl 5-(2-methylphenyl)pyrazolidine-3-carboxylate 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:

[(Z)-1-ethoxycarbonyl-3-(2-methylphenyl)-3-oxo-prop-1-enoxy]lithium → ethyl 3-(2-methylphenyl)-1H-pyrazole-5-carboxylate (942040-15-5)

Guidance literature:

With acetic acid; hydrazine; In water; at 0 - 12 ℃; for 8h; Sealed tube;

Reference yield:

ethyl 2,4-dioxo-4-o-tolylbutanoate (741286-44-2) → ethyl 3-(2-methylphenyl)-1H-pyrazole-5-carboxylate (942040-15-5)

Guidance literature:

With hydrazine hydrate; acetic acid; In ethanol; at 20 ℃;

DOI:10.1021/cc900133k

Reference yield:

2-Methylacetophenone (577-16-2,122382-54-1) → ethyl 3-(2-methylphenyl)-1H-pyrazole-5-carboxylate (942040-15-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: lithium hexamethyldisilazane / tetrahydrofuran; diethyl ether / 0.67 h / -78 °C / Inert atmosphere

1.2: 16 h / -78 - 20 °C / Inert atmosphere

2.1: hydrazine; acetic acid / water / 8 h / 0 - 12 °C / Sealed tube

With acetic acid; lithium hexamethyldisilazane; hydrazine; In tetrahydrofuran; diethyl ether; water;

upstream raw materials:

ethyl 2,4-dioxo-4-o-tolylbutanoate

2-Methylacetophenone

Downstream raw materials:

C₁₆H₁₆N₂O₂

C₁₆H₁₆N₂O₂

C₁₆H₁₈N₂O₂

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