ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate

Base Information

• Chemical Name: ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
• CAS No.: 150536-08-6
• Molecular Formula: C₁₄H₁₃ClN₄O₂S
• Molecular Weight: 336.802
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID40358077
• Nikkaji Number: J506.872J
• Wikidata: Q82138363
• Mol file: 150536-08-6.mol

Synonyms:150536-08-6;ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate;3-(4-CHLORO-PHENYL)-7H-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZIN-6-YL]-ACETIC ACID ETHYL ESTER;Ethyl 2-(3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate;Ethyl2-(3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate;HMS1757C08;[3-(4-Chloro-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-acetic acid ethyl ester;DTXSID40358077;SMSF0008310;STK787205;AKOS002528242;CB00484;CCG-293199;WAY-341517;CS-0220250;EN300-06172;SR-01000222187;SR-01000222187-1;Z56921369;ethyl [3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate

Chemical Property of ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate

Chemical Property:

• Vapor Pressure: 4.24E-11mmHg at 25°C
• Boiling Point: 524.6°C at 760 mmHg
• Flash Point: 271.1°C
• PSA: 94.67000
• Density: 1.5g/cm³
• LogP: 2.29710
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 336.0447745
• Heavy Atom Count: 22
• Complexity: 443

Purity/Quality:

97% ^*data from raw suppliers

[3-(4-CHLORO-PHENYL)-7H-[1,2,4]TRIAZOLO[3,4-B][1,3,4]THIADIAZIN-6-YL]-ACETIC ACID ETHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC1=NN2C(=NN=C2SC1)C3=CC=C(C=C3)Cl

Technology Process of ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate

There total 4 articles about ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate 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: 64.0%

ethyl (2-chloroaceto)acetate (638-07-3) + 4-amino-5-mercapto-3-(4-chlorophenyl)-1,2,4-triazole (68468-95-1) → [3-(4-Chloro-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-acetic acid ethyl ester (150536-08-6)

Guidance literature:

In ethanol; for 6h; Heating;

DOI:10.1002/jhet.5570290512

Reference yield:

ethyl 4-chlorobenzoate (7335-27-5) → [3-(4-Chloro-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-acetic acid ethyl ester (150536-08-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 87 percent / hydrazine hydrate / ethanol / 6 h / Heating

2: potassium hydroxide / ethanol / 3 h / 25 °C

3: hydrazine hydrate / H₂O / 1 h / Heating

4: 64 percent / ethanol / 6 h / Heating

With potassium hydroxide; hydrazine hydrate; In ethanol; water;

DOI:10.1002/jhet.5570290512

Reference yield:

4-chlorobenzoic acid hydrazide (536-40-3) → [3-(4-Chloro-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-acetic acid ethyl ester (150536-08-6)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium hydroxide / ethanol / 3 h / 25 °C

2: hydrazine hydrate / H₂O / 1 h / Heating

3: 64 percent / ethanol / 6 h / Heating

With potassium hydroxide; hydrazine hydrate; In ethanol; water;

DOI:10.1002/jhet.5570290512

upstream raw materials:

ethyl (2-chloroaceto)acetate

4-amino-5-mercapto-3-(4-chlorophenyl)-1,2,4-triazole

ethyl 4-chlorobenzoate

4-chlorobenzoic acid hydrazide

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