2H-1,4-Benzothiazin-3(4H)-one

Base Information

• Chemical Name: 2H-1,4-Benzothiazin-3(4H)-one
• CAS No.: 5325-20-2
• Molecular Formula: C8H7NOS
• Molecular Weight: 165.216
• Hs Code.: 2934999090
• European Community (EC) Number: 226-197-5
• NSC Number: 130
• UNII: W89RAU9XR5
• DSSTox Substance ID: DTXSID20201355
• Nikkaji Number: J126.344G
• Wikidata: Q72445641
• ChEMBL ID: CHEMBL528154
• Mol file: 5325-20-2.mol

Synonyms:5325-20-2;2H-Benzo[b][1,4]thiazin-3(4H)-one;2H-1,4-Benzothiazin-3(4H)-one;4H-1,4-Benzothiazin-3-one;2,4-Dihydro-1,4-benzothiazin-3-one;(2H)1,4-BENZOTHIAZIN-3(4H)-ONE;1,4-BENZOTHIAZIN-3(4H)-ONE;1,4-benzothiazin-3-one;W89RAU9XR5;3,4-dihydro-2H-1,4-benzothiazin-3-one;3,4-Dihydro-3-oxo-2H-1,4-benzothiazine;GNF-Pf-3697;MLS002637490;4H-Benzo[1,4]thiazin-3-one;NSC-130;EINECS 226-197-5;MFCD00006698;(2h),1,4-benzothiazin-3(4h)-one;4H-BENZO(1,4)THIAZIN-3-ONE;2H-BENZO(B)(1,4)THIAZIN-3(4H)-ONE;NSC130;4h-benzothiazin-3-one;UNII-W89RAU9XR5;benzo[1,4]thiazin-3-one;SCHEMBL13323;2H-1,4-Benzothiazine-3-ol;CHEMBL528154;SCHEMBL7665246;DTXSID20201355;NSC 130;3-OXO-1,4-BENZOTHIAZINE;HMS1788G07;HMS3095O23;2H-1,4-benzothiazine-3(4H)-one;STK319190;AKOS001053245;(2H)1,4-benzothiazin-3 (4H)-one;(2H)-1,4-Benzothiazin-3-(4H)-one;SMR001547028;2H-1,4-Benzothiazin-3(4H)-one, 97%;B4554;BB 0243568;CS-0085251;EU-0050865;FT-0604627;EN300-16263;4B-058;F19976;2,3-DIHYDRO-3-OXO-4H-1,4-BENZOTHIAZINE;3-OXO-3,4-DIHYDRO-2H-1,4-BENZOTHIAZINE;AB-321/40172031;SR-01000509790;SR-01000509790-1;Z55120717;F0001-1373

Chemical Property of 2H-1,4-Benzothiazin-3(4H)-one

Chemical Property:

• Appearance/Colour: almost white to light beige-grey crystalline powder
• Vapor Pressure: 3.36E-09mmHg at 25°C
• Melting Point: 176-178 °C(lit.)
• Refractive Index: 1.52
• Boiling Point: 356.6 °C at 760 mmHg
• PKA: 12.90±0.20(Predicted)
• Flash Point: 169.5 °C
• PSA: 54.40000
• Density: 1.287 g/cm³
• LogP: 1.86880
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 165.02483502
• Heavy Atom Count: 11
• Complexity: 172

Purity/Quality:

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

2H-1,4-Benzothiazin-3(4H)-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=O)NC2=CC=CC=C2S1

Technology Process of 2H-1,4-Benzothiazin-3(4H)-one

There total 49 articles about 2H-1,4-Benzothiazin-3(4H)-one 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-((2-bromophenyl)thio)acetamide → 2H-1,4-benzothiazin-3-one (5325-20-2)

Guidance literature:

With chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II); caesium carbonate; In 1,4-dioxane; at 110 ℃; for 0.5h; chemoselective reaction; Schlenk technique; Inert atmosphere;

DOI:10.1039/c7ra09160e

Reference yield: 94.0%

methyl 2-((2-nitrophenyl)thio)acetate (50693-98-6) → 2H-1,4-benzothiazin-3-one (5325-20-2)

Guidance literature:

With hydrogen; acetic acid; platinum(IV) oxide;

Reference yield: 93.0%

chloroacetic acid ethyl ester (105-39-5) + 2-amino-benzenethiol (137-07-5) → 2H-1,4-benzothiazin-3-one (5325-20-2)

Guidance literature:

With potassium hydroxide; In ethanol; water; for 3h; Reflux;

upstream raw materials:

2-thioxo-3H-1,3-benzothiazole

methylthiol

bis-[2-(2-chloro-acetylamino)-phenyl]-disulfide

n-butanethiol

Downstream raw materials:

4-benzoyl-4H-benzo[1,4]thiazin-3-one

(2⁽⁴⁾H-benzo[1,4]thiazin-3-yl)-phenyl-amine

(2-cyano-phenylsulfanyl)-acetic acid

3,4-dihydro-2H-benzo[1,4]thiazine