7,7,8a-Trimethyl-hexahydro-oxazolo[3,2-c]pyrimidine-5-thione

Base Information

• Chemical Name: 7,7,8a-Trimethyl-hexahydro-oxazolo[3,2-c]pyrimidine-5-thione
• CAS No.: 59336-14-0
• Molecular Formula: C₉H₁₆N₂OS
• Molecular Weight: 200.305
• NSC Number: 283857
• DSSTox Substance ID: DTXSID70393330
• ChEMBL ID: CHEMBL1361609

Synonyms:MLS003115557;59336-14-0;NSC283857;MLS001029643;CHEMBL1361609;DTXSID70393330;HMS2800N03;STL037313;AKOS005691177;AKOS030510402;NSC-283857;SMR000426993;SMR000859019;7,7,8a-Trimethyl-hexahydro-oxazolo[3,2-c]pyrimidine-5-thione;7,7,8a-trimethyl-2,3,8,8a-tetrahydro-7H-[1,3]oxazolo[3,2-c]pyrimidine-5-thiol

Chemical Property of 7,7,8a-Trimethyl-hexahydro-oxazolo[3,2-c]pyrimidine-5-thione

Chemical Property:

• Vapor Pressure: 0.0121mmHg at 25°C
• Boiling Point: 260.7°C at 760 mmHg
• Flash Point: 111.4°C
• Density: 1.2g/cm³
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 200.09833431
• Heavy Atom Count: 13
• Complexity: 254

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC2(N(CCO2)C(=S)N1)C)C

Technology Process of 7,7,8a-Trimethyl-hexahydro-oxazolo[3,2-c]pyrimidine-5-thione

There total 3 articles about 7,7,8a-Trimethyl-hexahydro-oxazolo[3,2-c]pyrimidine-5-thione 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: 55.0%

ethanolamine (141-43-5) + 4-isothiocyanato-4-methylpentan-2-one (27248-25-5) → 2,3,6,7,8,8a-Hexahydro-7,7,8a-trimethyl-5H-oxazolo<3,2-c>pyrimidin-5-thion (59336-14-0)

Guidance literature:

With sulfuric acid; In methanol; for 8h; Heating;

Reference yield:

ethanolamine (141-43-5) → 2,3,6,7,8,8a-Hexahydro-7,7,8a-trimethyl-5H-oxazolo<3,2-c>pyrimidin-5-thion (59336-14-0)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja01184a046

Reference yield:

6-hydroxy-1-(2-hydroxy-ethyl)-4,4,6-trimethyl-tetrahydro-pyrimidine-2-thione → 2,3,6,7,8,8a-Hexahydro-7,7,8a-trimethyl-5H-oxazolo<3,2-c>pyrimidin-5-thion (59336-14-0)

Guidance literature:

In ethanol;

DOI:10.1007/BF00909093

upstream raw materials:

ethanolamine

4-isothiocyanato-4-methylpentan-2-one

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