3-Benzyl-2-methyl-1,3-benzothiazol-3-ium bromide

Base Information

• Chemical Name: 3-Benzyl-2-methyl-1,3-benzothiazol-3-ium bromide
• CAS No.: 83996-28-5
• Molecular Formula: C15H14NS.Br
• Molecular Weight: 320.253
• ChEMBL ID: CHEMBL2393322
• DSSTox Substance ID: DTXSID70510040

Synonyms:3-benzyl-2-methylbenzothiazolium bromide;83996-28-5;3-Benzyl-2-methyl-1,3-benzothiazol-3-ium bromide;SCHEMBL8390620;CHEMBL2393322;DTXSID70510040;OJQNMYBWPLSWJX-UHFFFAOYSA-M;AKOS024353397;3-benzyl-2-methylbenzothiazol-3-ium bromide

Chemical Property of 3-Benzyl-2-methyl-1,3-benzothiazol-3-ium bromide

Chemical Property:

• PSA: 32.12000
• LogP: 0.54950
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 319.00303
• Heavy Atom Count: 18
• Complexity: 249

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=[N+](C2=CC=CC=C2S1)CC3=CC=CC=C3.[Br-]

Technology Process of 3-Benzyl-2-methyl-1,3-benzothiazol-3-ium bromide

There total 2 articles about 3-Benzyl-2-methyl-1,3-benzothiazol-3-ium bromide 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: 78.0%

2-Methylbenzothiazole (120-75-2) + benzyl bromide (100-39-0) → 3-benzyl-2-methylbenzo[d]thiazol-3-ium bromide (83996-28-5)

Guidance literature:

at 75 ℃; for 20h; Inert atmosphere;

DOI:10.1002/anie.201916396

Reference yield: 7.0%

2-Methylbenzothiazole (120-75-2) + benzylamine (100-46-9) → 3-benzyl-2-methylbenzo[d]thiazol-3-ium bromide (83996-28-5)

Guidance literature:

In toluene; for 18h; Reflux;

DOI:10.1080/17415993.2013.778258

Reference yield: 99.0%

N-[2-chloro-3-(phenylamino)-2-propenylidene]-benzenamine monohydrochloride (6684-16-8,55526-63-1) + 3-benzyl-2-methylbenzo[d]thiazol-3-ium bromide (83996-28-5) → 2-((1E,3Z,5E)-3-benzyl-5-(3-benzylbenzo[d]thiazol-2(3H)-ylidene)-3-chloropenta-1,3-dien-1-yl)benzo[d]thiazol-3-ium iodide

Guidance literature:

N-[2-chloro-3-(phenylamino)-2-propenylidene]-benzenamine monohydrochloride; 3-benzyl-2-methylbenzo[d]thiazol-3-ium bromide; With sodium acetate; In methanol; at 20 ℃;

With potassium iodide; In methanol; water; at 20 ℃;

DOI:10.1007/s10895-015-1700-4

upstream raw materials:

2-Methylbenzothiazole

benzyl bromide

benzylamine

Downstream raw materials:

3-(1-acetylacetonyl)-9-benzyl-2,3a-diphenyl-3a,9-dihydrocyclopenta<1,4>benzothiazine

2-(1-acetylacetonyl)-9-benzyl-1,3-diphenyl-3a,9-dihydrocyclopenta<1,4>benzothiazine

benzothiazoline-2-spiro-6'-cyclopentafuran

3-benzyl-2-methylenebenzothiazoline

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