1-Acetyl-8,8-dimethylhexahydro-3a,6-methano-2lambda~6~-2lambda~6~,1-benzothiazole-2,2(3H)-dione

Base Information

• Chemical Name: 1-Acetyl-8,8-dimethylhexahydro-3a,6-methano-2lambda~6~-2lambda~6~,1-benzothiazole-2,2(3H)-dione
• CAS No.: 141993-16-0
• Molecular Formula: C₁₂H₁₉NO₃S
• Molecular Weight: 257.354
• Hs Code.: 29349990
• DSSTox Substance ID: DTXSID20931286
• Wikidata: Q82906843
• Mol file: 141993-16-0.mol

Synonyms:DTXSID20931286;141993-16-0;1-Acetyl-8,8-dimethylhexahydro-3a,6-methano-2lambda~6~-2lambda~6~,1-benzothiazole-2,2(3H)-dione

Chemical Property of 1-Acetyl-8,8-dimethylhexahydro-3a,6-methano-2lambda~6~-2lambda~6~,1-benzothiazole-2,2(3H)-dione

Chemical Property:

• Vapor Pressure: 1.03E-05mmHg at 25°C
• Refractive Index: 1.6280 (estimate)
• Density: 1.1945 (rough estimate)
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 257.10856464
• Heavy Atom Count: 17
• Complexity: 490

Purity/Quality:

97% ^*data from raw suppliers

1-((3aS,6R,7aR)-8,8-dimethyl-2,2-dioxidohexahydro-1H-3a,6-methanobenzo[c]isothiazol-1-yl)ethanone 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)N1C2CC3CCC2(C3(C)C)CS1(=O)=O
• Isomeric SMILES: CC(=O)N1[C@@H]2C[C@@H]3CC[C@]2(C3(C)C)CS1(=O)=O

Technology Process of 1-Acetyl-8,8-dimethylhexahydro-3a,6-methano-2lambda~6~-2lambda~6~,1-benzothiazole-2,2(3H)-dione

There total 9 articles about 1-Acetyl-8,8-dimethylhexahydro-3a,6-methano-2lambda~6~-2lambda~6~,1-benzothiazole-2,2(3H)-dione 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: 97.4%

3-acetoxy-2-bromopropanoyl bromide + N-trimethylsilylbornane-10,2-sultam (167934-73-8) → 1-[(1S,5R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01.5]dec-4-yl]-ethanone (141993-16-0)

Guidance literature:

In acetonitrile; at 40 ℃; for 48h;

DOI:10.1016/0957-4166(95)00032-K

Reference yield: 95.0%

acetyl chloride (75-36-5) + (2R)-bornane-10,2-sultam (94594-90-8,124224-04-0) → 1-[(1S,5R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01.5]dec-4-yl]-ethanone (141993-16-0)

Guidance literature:

In acetonitrile; for 4h; Heating;

DOI:10.1002/1522-2675(200211)85:11<4086::AID-HLCA4086>3.0.CO;2-7

Reference yield: 93.0%

(+)-camphorsultam (108448-77-7,124224-04-0) + acetyl chloride (75-36-5) → 1-[(1S,5R)-10,10-dimethyl-3,3-dioxido-3-thia-4-azatricyclo[5.2.1.01.5]dec-4-yl]-ethanone (141993-16-0)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 20 ℃; for 0.75h;

DOI:10.1002/1522-2675(200211)85:11<4086::AID-HLCA4086>3.0.CO;2-7

upstream raw materials:

acetic anhydride

(2R)-bornane-10,2-sultam

acetyl chloride

N-trimethylsilylbornane-10,2-sultam

Downstream raw materials:

(R)-1-((1S,5R,7R)-10,10-Dimethyl-3,3-dioxo-3λ⁶-thia-4-aza-tricyclo[5.2.1.0^1,5]dec-4-yl)-3-hydroxy-3-phenyl-propan-1-one

(S)-1-((1S,5R,7R)-10,10-Dimethyl-3,3-dioxo-3λ⁶-thia-4-aza-tricyclo[5.2.1.0^1,5]dec-4-yl)-3-hydroxy-3-phenyl-propan-1-one

(R)-3-Cyclohexyl-1-((1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ⁶-thia-4-aza-tricyclo[5.2.1.0^1,5]dec-4-yl)-3-hydroxy-propan-1-one

(S)-3-Cyclohexyl-1-((1S,7R)-10,10-dimethyl-3,3-dioxo-3λ⁶-thia-4-aza-tricyclo[5.2.1.0^1,5]dec-4-yl)-3-hydroxy-propan-1-one

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