1,2,4,5-Tetrahydrobenzo[d][1,2]thiazepine 3,3-dioxide

Base Information

• Chemical Name: 1,2,4,5-Tetrahydrobenzo[d][1,2]thiazepine 3,3-dioxide
• CAS No.: 61199-71-1
• Molecular Formula: C₉H₁₁NO₂S
• Molecular Weight: 197.258
• DSSTox Substance ID: DTXSID00515068
• Nikkaji Number: J478.498G
• Wikidata: Q82375775

Synonyms:61199-71-1;1,2,4,5-tetrahydrobenzo[d][1,2]thiazepine 3,3-dioxide;3,2-Benzothiazepine, 1,2,4,5-tetrahydro-, 3,3-dioxide;1,2,4,5-tetrahydro-3lambda6,2-benzothiazepine 3,3-dioxide;1,2,4,5-tetrahydro-3;SCHEMBL5848766;DTXSID00515068;MCTHJFHLPADNEW-UHFFFAOYSA-N;1,2,4,5-tetrahydro-3,2-benzothiazepine-3,3-dioxide;1,2,4,5-tetrahydro-3|E?,2-benzothiazepine-3,3-dione;1,2,4,5-Tetrahydro-3H-3lambda~6~,2-benzothiazepine-3,3-dione

Chemical Property of 1,2,4,5-Tetrahydrobenzo[d][1,2]thiazepine 3,3-dioxide

Chemical Property:

• PSA: 54.55000
• LogP: 2.07170
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 197.05104977
• Heavy Atom Count: 13
• Complexity: 268

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CS(=O)(=O)NCC2=CC=CC=C21

Technology Process of 1,2,4,5-Tetrahydrobenzo[d][1,2]thiazepine 3,3-dioxide

There total 1 articles about 1,2,4,5-Tetrahydrobenzo[d][1,2]thiazepine 3,3-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: 12.0%

1,3,5-Trioxan (110-88-3) + N-benzyl 2-phenylethanesulfonamide (143769-63-5) → 1,2,4,5-tetrahydrobenzo[d][1,2]thiazepine-3,3-dioxide (61199-71-1) + N-benzyl-1,2,4,5-tetrahydro-3,2-benzothiazepine 3,3-dioxide (143769-80-6)

Guidance literature:

With methanesulfonic acid; trifluoroacetic acid; at 35 ℃;

Reference yield: 72.0%

1,2,4,5-tetrahydrobenzo[d][1,2]thiazepine-3,3-dioxide (61199-71-1) + benzoyl chloride (98-88-4) → (7,7-Dioxo-5,7,8,9-tetrahydro-7λ6-thia-6-aza-benzocyclohepten-6-yl)-phenyl-methanone (143769-95-3)

Guidance literature:

With pyridine; at 115 ℃; for 6h;

Reference yield:

1,2,4,5-tetrahydrobenzo[d][1,2]thiazepine-3,3-dioxide (61199-71-1) + benzyl chloride (100-44-7) → N-benzyl-1,2,4,5-tetrahydro-3,2-benzothiazepine 3,3-dioxide (143769-80-6)

Guidance literature:

With sodium hydride; Yield given. Multistep reaction; 1.) DMF;

upstream raw materials:

1,3,5-Trioxan

N-benzyl 2-phenylethanesulfonamide

Downstream raw materials:

N-benzyl-1,2,4,5-tetrahydro-3,2-benzothiazepine 3,3-dioxide

(7,7-Dioxo-5,7,8,9-tetrahydro-7λ⁶-thia-6-aza-benzocyclohepten-6-yl)-phenyl-methanone

2-(7,7-Dioxo-5,7,8,9-tetrahydro-7λ⁶-thia-6-aza-benzocyclohepten-6-yl)-1-phenyl-ethanone

N-4-methylphenylsulfonyl-1,2,4,5-tetrahydro-3,2-benzothiazepine 3,3-dioxide

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