([1,2,4]Triazolo[3,4-B][1,3]benzothiazol-3-ylthio)acetic acid

Base Information

• Chemical Name: ([1,2,4]Triazolo[3,4-B][1,3]benzothiazol-3-ylthio)acetic acid
• CAS No.: 114722-63-3
• Molecular Formula: C10H7N3O2S2
• Molecular Weight: 265.31
• Hs Code.: 2934100090
• DSSTox Substance ID: DTXSID50366365
• Wikidata: Q82151549
• ChEMBL ID: CHEMBL2391884
• Mol file: 114722-63-3.mol

Synonyms:114722-63-3;([1,2,4]TRIAZOLO[3,4-B][1,3]BENZOTHIAZOL-3-YLTHIO)ACETIC ACID;2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetic acid;(Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-acetic acid;([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylsulfanyl)acetic acid;2-(benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylthio)acetic acid;IFLab1_000836;CHEMBL2391884;DTXSID50366365;TWHOAMHKGIWPPK-UHFFFAOYSA-N;HMS1414F22;STK977850;AKOS000296915;CS-0270451;EN300-236059;AE-641/12113105;SR-01000322091;SR-01000322091-1;Z56772232;F0306-0388;F0307-0305;S-(sym-triazolo[3,4-b]3-benzothiazolyl)-mercaptoacetic acid;([1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-ylthio)acetic acid, AldrichCPR;2-{7-thia-2,4,5-triazatricyclo[6.4.0.0,2,6]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid;2-{7-thia-2,4,5-triazatricyclo[6.4.0.0?,?]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}acetic acid

Chemical Property of ([1,2,4]Triazolo[3,4-B][1,3]benzothiazol-3-ylthio)acetic acid

Chemical Property:

• PSA: 121.03000
• LogP: 2.12070
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 264.99796882
• Heavy Atom Count: 17
• Complexity: 318

Purity/Quality:

98%min ^*data from raw suppliers

([1,2,4]Triazolo[3,4-b][1,3]benzothiazol-3-ylthio)acetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N3C(=NN=C3SCC(=O)O)S2
• Uses: (Benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-acetic acid is a reactant used in the synthesis of polyazaindenes and related compounds.

Technology Process of ([1,2,4]Triazolo[3,4-B][1,3]benzothiazol-3-ylthio)acetic acid

There total 6 articles about ([1,2,4]Triazolo[3,4-B][1,3]benzothiazol-3-ylthio)acetic 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: 86.6%

ethyl S-triazolo[3,4-b]benzothiazol-3-ylthioacetate (40527-73-9) → benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylmercapto-acetic acid (114722-63-3)

Guidance literature:

ethyl S-triazolo[3,4-b]benzothiazol-3-ylthioacetate; With potassium hydroxide; In ethanol; water; for 5h; Reflux;

With hydrogenchloride; In ethanol; water;

DOI:10.1016/j.ejmech.2012.10.033

Reference yield: 85.0%

chloroacetic acid (79-11-8) + [1,2,4]-triazolo[3,4-b][1,3]benzothiazole-3-thiol (6957-85-3) → benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylmercapto-acetic acid (114722-63-3)

Guidance literature:

With sodium hydroxide; In methanol; water; for 8h; Reflux;

DOI:10.1016/j.ejmech.2012.10.033

Reference yield:

1,3-benzothiazol-2-ylhydrazine (615-21-4) → benzo[4,5]thiazolo[2,3-c][1,2,4]triazol-3-ylmercapto-acetic acid (114722-63-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium hydroxide / water; ethanol / 7 h / 70 °C

1.2: pH Ca_. 5

2.1: sodium hydroxide / water; methanol / 8 h / Reflux

With potassium hydroxide; sodium hydroxide; In methanol; ethanol; water;

DOI:10.1016/j.ejmech.2012.10.033

upstream raw materials:

2H-benzo[4,5]thiazolo[2,3-c][1,2,4]triazole-3-thione

sodium monochloroacetic acid

[1,2,4]-triazolo[3,4-b][1,3]benzothiazole-3-thiol

chloroacetic acid

Downstream raw materials:

s-triazolo[3,4-b]benzothiazole-3-thioacetyl (L)-methionine methyl ester

C₂₃H₂₉N₅O₂S₂