Benzothiazole-d4

Base Information

• Chemical Name: Benzothiazole-d4
• CAS No.: 194423-51-3
• Molecular Formula: C7HD4NS
• Molecular Weight: 139.210947112
• DSSTox Substance ID: DTXSID00445275
• Wikidata: Q82263638
• Mol file: 194423-51-3.mol

Synonyms:Benzothiazole-d4;194423-51-3;4,5,6,7-tetradeuterio-1,3-benzothiazole;(4,5,6,7-?H?)-1,3-benzothiazole;1-Thia-3-azaindene-d4;Benzothiazole-4,5,6,7-d4;DTXSID00445275;J-012595

Chemical Property of Benzothiazole-d4

Chemical Property:

• PSA: 41.13000
• LogP: 2.29630
• Storage Temp.: Refrigerator
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 139.03937732
• Heavy Atom Count: 9
• Complexity: 105

Purity/Quality:

99% ^*data from raw suppliers

Benzothiazole-d4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=CS2
• Isomeric SMILES: [2H]C1=C(C(=C2C(=C1[2H])N=CS2)[2H])[2H]
• Uses: Labelled Benzothiazole. Various benzothiazole-benzamides synthesized were evaluated for their analgesic and antidepressant activities.

Technology Process of Benzothiazole-d4

There total 3 articles about Benzothiazole-d4 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: 54.0%

2-mercapto[2H4]benzothiazole → [4,5,6,7-2H4]benzothiazole (194423-51-3)

Guidance literature:

With hydrogenchloride; dihydrogen peroxide; at 70 - 80 ℃; for 1h;

DOI:10.1002/(SICI)1099-1344(199708)39:8<625::AID-JLCR15>3.0.CO;2-X

Reference yield:

aniline-d7 (14545-23-4) → [4,5,6,7-2H4]benzothiazole (194423-51-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 53 percent / sulfur / 4 h / 250 °C

2: 54 percent / 36percent aq. HCl, 30percent aq. H₂O₂ / 1 h / 70 - 80 °C

With hydrogenchloride; dihydrogen peroxide; sulfur;

DOI:10.1002/(SICI)1099-1344(199708)39:8<625::AID-JLCR15>3.0.CO;2-X

Reference yield:

aniline (62-53-3) → [4,5,6,7-2H4]benzothiazole (194423-51-3)

Guidance literature:

Multi-step reaction with 3 steps

1: 78 percent / deuterium oxide, sodium deuteroxide / 12 h / 400 °C

2: 53 percent / sulfur / 4 h / 250 °C

3: 54 percent / 36percent aq. HCl, 30percent aq. H₂O₂ / 1 h / 70 - 80 °C

With hydrogenchloride; deuteriated sodium hydroxide; dihydrogen peroxide; water-d2; sulfur;

DOI:10.1002/(SICI)1099-1344(199708)39:8<625::AID-JLCR15>3.0.CO;2-X

upstream raw materials:

aniline-d₇

aniline

Refernces