5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

Base Information

• Chemical Name: 5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
• CAS No.: 446276-24-0
• Molecular Formula: C₁₂H₁₁ClN₂O₃
• Molecular Weight: 266.684
• DSSTox Substance ID: DTXSID201179101
• ChEMBL ID: CHEMBL1453573
• Mol file: 446276-24-0.mol

Synonyms:5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid;446276-24-0;5-(3-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid;SMR000168558;Bionet2_001027;MLS000327980;SCHEMBL876428;CHEMBL1453573;DTXSID201179101;HMS1366O15;HMS2356K14;MFCD01935959;AKOS005069589;12F-311S;CS-0360562;5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylicacid;5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR

Chemical Property of 5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

Chemical Property:

• Melting Point: 189-191°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 266.0458199
• Heavy Atom Count: 18
• Complexity: 316

Purity/Quality:

98%min ^*data from raw suppliers

5-(3-Chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid >95% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

Useful:

• Canonical SMILES: CC1=NN(C(=C1C(=O)O)OC2=CC(=CC=C2)Cl)C

Technology Process of 5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

There total 2 articles about 5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carboxylic acid 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:

5-chloro-4-formyl-1,3-dimethylpyrazole (27006-76-4) → C12H11ClN2O3 (446276-24-0)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 16 h / 110 °C / Inert atmosphere

2: potassium permanganate / acetone; water / 16 h / 30 °C / Inert atmosphere

With potassium permanganate; potassium carbonate; In water; N,N-dimethyl-formamide; acetone;

DOI:10.1016/j.bmcl.2012.12.076

Reference yield:

5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde (109925-12-4) → C12H11ClN2O3 (446276-24-0)

Guidance literature:

With potassium permanganate; In water; acetone; at 30 ℃; for 16h; Inert atmosphere;

DOI:10.1016/j.bmcl.2012.12.076

Reference yield:

C12H11ClN2O3 (446276-24-0) + anabasine (13078-04-1) → C22H23ClN4O2 (1424329-89-4)

Guidance literature:

With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 30 ℃; for 16h; Inert atmosphere;

DOI:10.1016/j.bmcl.2012.12.076

upstream raw materials:

5-chloro-4-formyl-1,3-dimethylpyrazole

5-(3-chlorophenoxy)-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

Downstream raw materials:

C₂₂H₂₃ClN₄O₂