Benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt

Base Information

• Chemical Name: Benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt
• CAS No.: 63149-01-9
• Molecular Formula: C12H15NO4S2
• Molecular Weight: 301.3818
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID3069728
• Wikidata: Q81996732
• Mol file: 63149-01-9.mol

Synonyms:63149-01-9;5-Methoxy-2-methyl-3-(3-sulfopropyl)benzothiazolium inner salt;Benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt;3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate;Benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, hydroxide, inner salt;SCHEMBL7251971;DTXSID3069728;MFCD00143464;3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulphonate;AKOS000546785;FT-0640875;3-(5-Methoxy-2-methylbenzo[d]thiazol-3-ium-3-yl)propane-1-sulfonate

Chemical Property of Benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt

Chemical Property:

• Melting Point: 293oC
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 106.93000
• Density: g/cm³
• LogP: 2.52190
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 301.04425031
• Heavy Atom Count: 19
• Complexity: 382

Purity/Quality:

97% ^*data from raw suppliers

5-METHOXY-2-METHYL-3-(3-SULFOPROPYL) BENZOTHIAZOLIUM INNER SALT 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCCS(=O)(=O)[O-]

Technology Process of Benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt

There total 2 articles about Benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt 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: 84.0%

1,3-propanesultone (1120-71-4) + 5-methoxy-2-methylbenzo[d]thiazole (2941-69-7) → 2-methyl-5-methoxy-3-(3-sulfonatopropyl)benzothiazolium (63149-01-9)

Guidance literature:

In toluene; Reflux;

DOI:10.1016/j.inoche.2020.107968

Reference yield:

→ 2-methyl-5-methoxy-3-(3-sulfonatopropyl)benzothiazolium (63149-01-9)

Guidance literature:

2-Methyl-5-methoxy-benzothiazol,3-Hydroxy-1-propansulfonsaeure,Essigsaeureanhydrid;

Reference yield:

2-methyl-5-methoxy-3-(3-sulfonatopropyl)benzothiazolium (63149-01-9) → Cr(3+)*2C19H17N2O7S2(1-)

Guidance literature:

Multi-step reaction with 2 steps

1.1: piperidine / ethanol / 1 h

1.2: 18 h / Reflux

2.1: ethanol; water

With piperidine; In ethanol; water;

DOI:10.1016/j.inoche.2020.107968

upstream raw materials:

1,3-propanesultone

5-methoxy-2-methylbenzo[d]thiazole

Refernces

• 1、 -. "Spiropyrane colorimetric probe for identifying Cr, Fe and Al ions and preparation method of spiropyrane colorimetric probe". Paragraph 0027; 0028; 0030; 0031. . Retrieved 2021/04/21.