1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid

Base Information

• Chemical Name: 1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid
• CAS No.: 691363-31-2
• Molecular Formula: C9H9N3O2
• Molecular Weight: 191.19
• Hs Code.: 2933990090
• European Community (EC) Number: 830-219-4
• DSSTox Substance ID: DTXSID80366535
• Wikidata: Q82151790
• ChEMBL ID: CHEMBL440217
• Mol file: 691363-31-2.mol

Synonyms:691363-31-2;1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid;1-Ethyl-1H-benzo[d][1,2,3]triazole-5-carboxylic acid;1-ethylbenzotriazole-5-carboxylic Acid;CHEMBL440217;MLS000773826;SCHEMBL6044058;DTXSID80366535;YFLSBGGTASGZIL-UHFFFAOYSA-N;HMS1732G22;HMS2756J17;BDBM50475633;MFCD05270868;AKOS000211023;BS-29276;SMR000364664;CS-0186336;EN300-09521;D82725;Z56346996;1-Ethyl-1H-benzo[d][1,2,3]triazole-5-carboxylicacid

Chemical Property of 1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid

Chemical Property:

• PSA: 68.01000
• LogP: 1.14940
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 191.069476538
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

97% ^*data from raw suppliers

1-Ethyl-1h-1,2,3-benzotriazole-5-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C2=C(C=C(C=C2)C(=O)O)N=N1

Technology Process of 1-ethyl-1H-1,2,3-benzotriazole-5-carboxylic acid

There total 7 articles about 1-ethyl-1H-1,2,3-benzotriazole-5-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: 73.0%

3-amino-4-(ethylamino)benzoic acid (66315-20-6) → 1-ethyl-1H-benzo[d][1,2,3]triazole-5-carboxylic acid (691363-31-2)

Guidance literature:

With acetic acid; sodium nitrite; In water; at 0 - 20 ℃; for 3h;

Reference yield:

C10H11N3O2 → 1-ethyl-1H-benzo[d][1,2,3]triazole-5-carboxylic acid (691363-31-2)

Guidance literature:

With sodium hydroxide; In water; at 40 ℃; for 4h;

DOI:10.1016/j.cclet.2017.02.004

Reference yield:

4-(ethylamino)-3-nitrobenzoic acid (2788-74-1) → 1-ethyl-1H-benzo[d][1,2,3]triazole-5-carboxylic acid (691363-31-2)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / Pd/C / ethyl acetate / 3 h / 20 °C / 760 Torr

2: AcOH; polymer supported nitrite / 20 °C

With polymer supported nitrite; hydrogen; acetic acid; palladium on activated charcoal; In ethyl acetate;

DOI:10.1021/jm051099t

upstream raw materials:

3-amino-4-(ethylamino)benzoic acid

3-nitro-4-fluorobenzoic acid

4-(ethylamino)-3-nitrobenzoic acid

3-amino-4-ethylamino-benzoic acid methyl ester

Downstream raw materials:

ethyl 1-ethyl-5-benzotriazolecarboxylate

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