1,2-Benzisothiazol-3-amine

Base Information

• Chemical Name: 1,2-Benzisothiazol-3-amine
• CAS No.: 23031-78-9
• Molecular Formula: C7H6N2S
• Molecular Weight: 150.204
• Hs Code.: 2934999090
• European Community (EC) Number: 245-388-4
• DSSTox Substance ID: DTXSID40177588
• Nikkaji Number: J88.111B
• ChEMBL ID: CHEMBL1458786
• Mol file: 23031-78-9.mol

Synonyms:1,2-Benzisothiazol-3-amine;23031-78-9;1,2-benzothiazol-3-amine;benzo[d]isothiazol-3-amine;3-Amino-1,2-benzisothiazole;MLS000081875;EINECS 245-388-4;SMR000060378;613262-33-2;aminobenzoisothiazole;3-aminobenzisothiazole;3-amino-benzisothiazole;3-iminobenzisothiazoline;1,2-benzothiazol-3-ylamine;benzo[d]isothiazol-3-ylamine;cid_89966;SCHEMBL290849;3-aminobenzo(2,1)isothiazole;CHEMBL1458786;SCHEMBL11654916;BDBM38954;DTXSID40177588;HMS1753B15;HMS2490B20;AMY28840;MFCD00726295;AKOS001012886;AC-5045;CS-W019021;FS-2862;FT-0646047;EN300-188513;A816516;AA-516/30012037;J-503796;Z56774438

Chemical Property of 1,2-Benzisothiazol-3-amine

Chemical Property:

• Vapor Pressure: 0.132mmHg at 25°C
• Melting Point: 114 °C(Solv: methanol (67-56-1))
• Refractive Index: 1.763
• Boiling Point: 217.591 °C at 760 mmHg
• PKA: 6.49±0.50(Predicted)
• Flash Point: 85.396 °C
• PSA: 67.15000
• Density: 1.384 g/cm³
• LogP: 2.45970
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 150.02516937
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,2-Benzothiazol-3-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=NS2)N
• Use Description: 1,2-Benzisothiazol-3-amine, a chemical compound, finds applications in various fields. In the field of organic synthesis and medicinal chemistry, it serves as a valuable intermediate for the creation of diverse organic compounds, including pharmaceuticals and agrochemicals. Its unique chemical structure allows for the introduction of specific functional groups and structural motifs into target molecules, making it a crucial building block for the development of various therapeutic agents. In the pharmaceutical industry, it plays a pivotal role in the synthesis of drug candidates, contributing to the creation of medications to treat a wide range of medical conditions. Additionally, in the field of materials science, this compound may find utility as a precursor for the production of specialized materials with specific properties, aiding in the development of innovative materials for various applications. Its significance varies within these fields, but it consistently plays a pivotal role in advancing chemical synthesis, drug development, and materials innovation across diverse scientific and industrial applications.

Technology Process of 1,2-Benzisothiazol-3-amine

There total 10 articles about 1,2-Benzisothiazol-3-amine 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: 91.5%

o-Chlor-benzaldehyd-imin (91589-24-1) → 3-aminobenzisothiazole (23031-78-9)

Guidance literature:

With potassium phosphate; sulfur; In dimethyl sulfoxide; toluene; at 135 ℃; for 36h; Inert atmosphere;

Reference yield: 81.0%

2-chlorobenzene-1-carboximidamide hydrogenchloride (18637-02-0) → 3-aminobenzisothiazole (23031-78-9)

Guidance literature:

With potassium phosphate tribasic trihydrate; sulfur; In dimethyl sulfoxide; toluene; at 135 ℃; for 36h;

DOI:10.1039/c7gc03599c

Reference yield: 78.0%

2-chlorobenzimidamide (45743-05-3) → 3-aminobenzisothiazole (23031-78-9)

Guidance literature:

With potassium phosphate; sulfur; In dimethyl sulfoxide; toluene; at 110 ℃; for 36h;

upstream raw materials:

3-acetamido-1,2-benzisothiazole

3-chloro-1,2-benzisothiazole

N-benzo[1,2]dithiol-3-ylidene-acetamide

2-chlorobenzene-1-carboximidamide hydrogenchloride

Downstream raw materials:

1-(1,2-benzisothiazol-3-yl)urea

1,2-benzisotiazol-3-ilcarbammato di etile

1-Benzo[d]isothiazol-3-yl-3-(4-chloro-phenyl)-urea

C₁₅H₁₃N₃O₃S₂

Refernces

• 1、 -. "Benzisothiazole hypoxia-inducible factor 2 agonist compound or pharmaceutically acceptable salt, preparation method and application thereof". Paragraph 0101; 0106-0107. . Retrieved 2021/08/06.
• 2、 Golec, Julian M. C.,Scrowston, Richard M.. "3-Amino-1H-pyrazolopyrimidines and 3-Aminoisothiazolopyrimidines as Precursors of Tricyclic Heteroaromatic Systems Containing a Bridgehead Nitrogen Atom.". . p. 326 - 345. Retrieved 2007/10/02.