3-(1,3-Benzothiazol-2-yl)propan-1-ol

Base Information

• Chemical Name: 3-(1,3-Benzothiazol-2-yl)propan-1-ol
• CAS No.: 3973-09-9
• Molecular Formula: C₁₀H₁₁NOS
• Molecular Weight: 193.269
• DSSTox Substance ID: DTXSID50556906
• Wikidata: Q82438626
• Mol file: 3973-09-9.mol

Synonyms:3-(1,3-benzothiazol-2-yl)propan-1-ol;3973-09-9;2-Benzothiazolepropanol(8CI,9CI);SCHEMBL14835424;DTXSID50556906;AKOS026728396;NCGC00337271-01;CS-0249852;EN300-45411;AB01161403-03;Z234895101

Chemical Property of 3-(1,3-Benzothiazol-2-yl)propan-1-ol

Chemical Property:

• PSA: 61.36000
• LogP: 2.22120
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 193.05613515
• Heavy Atom Count: 13
• Complexity: 165

Purity/Quality:

99% ^*data from raw suppliers

3-(1,3-Benzothiazol-2-yl)propan-1-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)CCCO

Technology Process of 3-(1,3-Benzothiazol-2-yl)propan-1-ol

There total 12 articles about 3-(1,3-Benzothiazol-2-yl)propan-1-ol 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: 66.0%

chlorobromomethane (74-97-5) + 2-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl)benzo[d]thiazole → 3-(benzo[d]thiazol-2-yl)propan-1-ol (3973-09-9)

Guidance literature:

chlorobromomethane; 2-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl)benzo[d]thiazole; With n-butyllithium; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 3.5h; Inert atmosphere; Sealed tube;

With sodium perborate tetrahydrate; In tetrahydrofuran; water; at 20 ℃; for 3h;

DOI:10.1055/s-0035-1561599

Reference yield: 66.0%

4-hydroxy-N-phenylbutanethioamide → 3-(benzo[d]thiazol-2-yl)propan-1-ol (3973-09-9)

Guidance literature:

In methanol; acetonitrile; Electrochemical reaction; Flow reactor;

DOI:10.1002/chem.201705016

Reference yield: 60.0%

tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + aniline (62-53-3) → 3-(benzo[d]thiazol-2-yl)propan-1-ol (3973-09-9)

Guidance literature:

With tert.-butylhydroperoxide; sulfur; potassium iodide; In water; at 130 ℃; for 24h; Sealed tube;

DOI:10.1021/acs.joc.9b02145

upstream raw materials:

4-butanolide

2-amino-benzenethiol

3-benzothiazol-2-yl-propionic acid methyl ester

2-ethylbenzothiazole

Downstream raw materials:

3-[7-(1,2-dihydro-benzo[d]pyrrolo[2,1-b]thiazol-3-yl)-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]-2,3-dihydro-1H-benzo[d]pyrrolo[2,1-b]thiazolium; toluene-4-sulfonate

1,5-bis-(1,2-dihydro-benzo[d]pyrrolo[2,1-b]thiazol-3-yl)-pentamethinium; toluene-4-sulfonate

2,3-dihydro-1H-benzo[d]pyrrolo[2,1-b]thiazolium; toluene-4-sulfonate

1-benzothiazol-2-yl-3-phenylcarbamoyloxy-propane

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