ethyl 4H-benzotriazole-5-carboxylate

Base Information

• Chemical Name: ethyl 4H-benzotriazole-5-carboxylate
• CAS No.: 73605-91-1
• Molecular Formula: C9H9N3O2
• Molecular Weight: 191.189
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50703054
• Wikidata: Q72472868
• Mol file: 73605-91-1.mol

Synonyms:ethylbenzotriazole-5-carboxylate;SCHEMBL3202737;DTXSID50703054;ethyl 4H-benzotriazole-5-carboxylate;AB07813

Chemical Property of ethyl 4H-benzotriazole-5-carboxylate

Chemical Property:

• Vapor Pressure: 2.85E-05mmHg at 25°C
• Melting Point: 108-109 °C
• Refractive Index: 1.635
• Boiling Point: 356.8 °C at 760 mmHg
• PKA: 7.46±0.40(Predicted)
• Flash Point: 169.6 °C
• PSA: 67.87000
• Density: 1.339 g/cm³
• LogP: 1.13460
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 191.069476538
• Heavy Atom Count: 14
• Complexity: 391

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl1H-1,2,3-benzotriazole-5-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C2C(=NN=N2)C1

Technology Process of ethyl 4H-benzotriazole-5-carboxylate

There total 10 articles about ethyl 4H-benzotriazole-5-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: 97.0%

1h-benzotriazole-5-carboxylic acid (23814-12-2) + ethanol (64-17-5) → 1H-benzotriazole-5-carboxylic acid ethyl ester (73605-91-1)

Guidance literature:

With thionyl chloride; for 6h; Reflux;

DOI:10.1039/c5ra18749d

Reference yield: 85.0%

ethanol (64-17-5) + 1H-benzo[d][1,2,3]triazole-5-carboxylic acid (23814-12-2) → ethyl 1H-benzo[d][1,2,3]triazole-6-carboxylate (73605-91-1)

Guidance literature:

With sulfuric acid; In toluene; at 80 ℃; for 2h; Inert atmosphere;

DOI:10.1039/c3ta01250f

Reference yield:

ethyl 3,4-diaminobenzoate (37466-90-3) → ethyl 1H-benzo[d][1,2,3]triazole-6-carboxylate (73605-91-1)

Guidance literature:

With acetic acid; sodium nitrite; In water; at 5 - 50 ℃; for 0.25h;

upstream raw materials:

1h-benzotriazole-5-carboxylic acid

ethanol

Methyl 3,4-diaminobenzoate

methyl 4-amino-3-nitrobenzoate

Downstream raw materials:

1H-benzo[d][1,2,3]triazole-5-carboxylic acid

(1H-benzo[d][1,2,3]triazol-5-yl)methanol

1h-benzotriazole-5-carboxylic acid

ethanol

Refernces

• 1、 Linciano, Pasquale,Benedetti, Rosaria,Pinzi, Luca,Russo, Fabiana,Chianese, Ugo,Sorbi, Claudia,Altucci, Lucia,Rastelli, Giulio,Brasili, Livio,Franchini, Silvia. "Investigation of the effect of different linker chemotypes on the inhibition of histone deacetylases (HDACs)". . . Retrieved 2020/11/24.
• 2、 -. "INDAZOLES AS LRRK2 INHIBITORS". Page/Page column 99. . Retrieved 2020/10/09.