2,6-Benzothiazolediamine

Base Information

• Chemical Name: 2,6-Benzothiazolediamine
• CAS No.: 5407-51-2
• Molecular Formula: C7H7 N3 S
• Molecular Weight: 165.219
• Hs Code.: 2934200090
• European Community (EC) Number: 675-462-5
• NSC Number: 5436
• UNII: QDC5279V52
• DSSTox Substance ID: DTXSID70202397
• Nikkaji Number: J41.957E
• Wikidata: Q27287212
• ChEMBL ID: CHEMBL328540
• Mol file: 5407-51-2.mol

Synonyms:5407-51-2;2,6-Benzothiazolediamine;1,3-benzothiazole-2,6-diamine;Benzothiazole-2,6-diamine;Benzo[d]thiazole-2,6-diamine;2,6-Diaminobenzothiazole;6-Amino-2-aminobenzothiazole;BENZOTHIAZOLE, 2,6-DIAMINO-;NSC 5436;BRN 0127744;UNII-QDC5279V52;AI3-24548;MLS002637811;QDC5279V52;NSC-5436;4-27-00-05130 (Beilstein Handbook Reference);2,6-Diaminobenzo[d]thiazole;NSC5436;Benzothiazole,6-diamino-;2,6-diamino-benzthiazole;Oprea1_113843;Oprea1_139790;SCHEMBL334946;CHEMBL328540;1,3-benzothiazol-2,6-diamine;DTXSID70202397;WLN: T56 BN DSJ CZ GZ;HMS3078I03;BBL023480;MFCD00613407;STK172690;AKOS000111308;AS-10544;LS-40724;SMR000792783;BB 0245711;CS-0116724;EU-0000818;FT-0677020;D86614;EN300-244898;A870550;SR-01000394763;SR-01000394763-1;Q27287212

Chemical Property of 2,6-Benzothiazolediamine

Chemical Property:

• Vapor Pressure: 9.49E-07mmHg at 25°C
• Melting Point: 207 °C
• Boiling Point: 404.4°Cat760mmHg
• PKA: 5.78±0.10(Predicted)
• Flash Point: 198.4°C
• PSA: 93.17000
• Density: 1.49g/cm³
• LogP: 2.62310
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 165.03606841
• Heavy Atom Count: 11
• Complexity: 153

Purity/Quality:

98%min ^*data from raw suppliers

1,3-Benzothiazole-2,6-diamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1N)SC(=N2)N

Technology Process of 2,6-Benzothiazolediamine

There total 6 articles about 2,6-Benzothiazolediamine 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: 99.0%

2-amino-6-nitrobenzothiazole (6285-57-0) → benzothiazole-2,6-diamine (5407-51-2)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; at 20 ℃; under 1125.11 Torr;

DOI:10.1002/cmdc.201900607

Reference yield: 92.0%

C7H3N3O4S → benzothiazole-2,6-diamine (5407-51-2)

Guidance literature:

With hydrogen; In tetrahydrofuran; water; at 120 ℃; for 18h; under 37503.8 Torr; chemoselective reaction;

DOI:10.1126/science.1242005

Reference yield: 50.0%

2-amino-6-nitrobenzothiazole (6285-57-0) + nickel (7440-02-0) → benzothiazole-2,6-diamine (5407-51-2)

Guidance literature:

In tetrahydrofuran;

upstream raw materials:

6-acetylamino-2-aminobenzothiazole

2-amino-6-nitrobenzothiazole

nickel

(4-amino-phenyl)-thiourea

Downstream raw materials:

2-(2-Amino-benzothiazol-6-ylamino)-benzoic acid

C₂₁H₁₈ClN₅O₂S

N-phenyl-N'-(6-chloro)benzothiazolylthiocarbamide

1-(2-aminobenzothiazol-6-yl)thiourea

Refernces

• 1、 Gjorgjieva, Marina,Toma?i?, Tihomir,Baran?okova, Michaela,Katsamakas, Sotirios,Ila?, Janez,Tammela, P?ivi,Ma?i?, Lucija Peterlin,Kikelj, Danijel. "Discovery of Benzothiazole Scaffold-Based DNA Gyrase B Inhibitors". . p. 8941 - 8954. Retrieved 2016.
• 2、 Krishnan, Saravanan,Patel, Paresh N.,Balasubramanian, Kalpattu K.,Chadha, Anju. "Yeast supported gold nanoparticles: an efficient catalyst for the synthesis of commercially important aryl amines". supporting information. p. 1915 - 1923. Retrieved 2021/02/06.