2H-1,2,4-Benzothiadiazin-3(4H)-one, 7-bromo-, 1,1-dioxide

Base Information

• Chemical Name: 2H-1,2,4-Benzothiadiazin-3(4H)-one, 7-bromo-, 1,1-dioxide
• CAS No.: 14141-71-0
• Molecular Formula: C7H5BrN2O3S
• Molecular Weight: 277.09500
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90435766
• Wikidata: Q82250865
• Pharos Ligand ID: 4X6G5NZR2U4H
• ChEMBL ID: CHEMBL4539322
• Mol file: 14141-71-0.mol

Synonyms:14141-71-0;2H-1,2,4-Benzothiadiazin-3(4H)-one, 7-bromo-, 1,1-dioxide;7-bromo-2H-benzo[e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide;CHEMBL4539322;7-bromo-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-one;7-bromo-3,4-dihydro-2H-1;SCHEMBL16277684;DTXSID90435766;VTJWRYVVYUVXJO-UHFFFAOYSA-N;BDBM50519816;CS-0092060;EN300-1703691;7-bromo-3,4-dihydro-2H-1|E?,2,4-benzothiadiazine-1,1,3-trione;7-bromo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-1,1,3-trione

Chemical Property of 2H-1,2,4-Benzothiadiazin-3(4H)-one, 7-bromo-, 1,1-dioxide

Chemical Property:

• Melting Point: 335 °C
• PKA: 4.38±0.20(Predicted)
• PSA: 87.14000
• Density: 1.877±0.06 g/cm3(Predicted)
• LogP: 2.13170
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 275.92043
• Heavy Atom Count: 14
• Complexity: 350

Purity/Quality:

NLT 98% ^*data from raw suppliers

7-BROMO-2H-1,2,4-BENZOTHIADIAZIN-3(4H)-ONE-1,1-DIOXIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Br)S(=O)(=O)NC(=O)N2

Technology Process of 2H-1,2,4-Benzothiadiazin-3(4H)-one, 7-bromo-, 1,1-dioxide

There total 8 articles about 2H-1,2,4-Benzothiadiazin-3(4H)-one, 7-bromo-, 1,1-dioxide 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: 70.0%

isocyanate de chlorosulfonyle (1189-71-5) + 4-bromo-aniline (106-40-1) → 7-bromo-3-oxo-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide (14141-71-0)

Guidance literature:

With aluminium trichloride; In nitromethane; Heating;

DOI:10.1021/jm021117w

Reference yield:

C7H6BrClN2O3S → 7-bromo-3-oxo-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide (14141-71-0)

Guidance literature:

With aluminium trichloride; at 110 ℃; for 0.5h;

DOI:10.1016/j.bmcl.2006.04.022

Reference yield:

2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide (13338-00-6) → 7-bromo-3-oxo-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide (14141-71-0)

Guidance literature:

With bromine; In N,N-dimethyl-formamide; at 45 ℃;

upstream raw materials:

2-amino-5-bromobenzenesulfonamide

urea

2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide

isocyanate de chlorosulfonyle

Downstream raw materials:

2-amino-5-bromobenzenesulfonamide

C₃₆H₄₀N₆O₄S