1,5,6,7,8,9-Hexahydro-2-methyl-4H-cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one

Base Information

• Chemical Name: 1,5,6,7,8,9-Hexahydro-2-methyl-4H-cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one
• CAS No.: 95211-47-5
• Molecular Formula: C₁₂H₁₄N₂OS
• Molecular Weight: 234.322
• DSSTox Substance ID: DTXSID00915069
• Nikkaji Number: J2.439.806D
• Wikidata: Q82885962
• ChEMBL ID: CHEMBL1610879

Synonyms:95211-47-5;BRN 5543693;1,5,6,7,8,9-Hexahydro-2-methyl-4H-cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one;4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-methyl-;2-Methyl-6,7,8,9-tetrahydro-1H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one;Oprea1_304943;MLS000759857;CHEMBL1610879;DTXSID00915069;HMS2761N17;AKOS001053299;LS-56128;SMR000369953;SR-01000083619;SR-01000083619-1;Z55996437;2-Methyl-5,6-pentano-3,4-dihydrothieno[2,3-d]pyrimidine-4-one;2-methyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one;2-Methyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-ol

Chemical Property of 1,5,6,7,8,9-Hexahydro-2-methyl-4H-cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 234.08268425
• Heavy Atom Count: 16
• Complexity: 342

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC2=C(C3=C(S2)CCCCC3)C(=O)N1

Technology Process of 1,5,6,7,8,9-Hexahydro-2-methyl-4H-cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one

There total 5 articles about 1,5,6,7,8,9-Hexahydro-2-methyl-4H-cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-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: 75.0%

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester (40106-13-6) + acetonitrile (75-05-8,26809-02-9) → 1,2-dihydro-3-methyl-1-oxo-cyclohepta(b)thieno[2,3-d]pyrimidine (95211-47-5)

Guidance literature:

potassium tert-butylate; at 120 ℃; for 0.0125h; microwave irradiation;

DOI:10.1248/cpb.55.557

Reference yield: 68.0%

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile (23917-22-8) + Triethyl orthoacetate (78-39-7) → 1,2-dihydro-3-methyl-1-oxo-cyclohepta(b)thieno[2,3-d]pyrimidine (95211-47-5)

Guidance literature:

for 10h; Heating;

DOI:10.1080/10426500210219

Reference yield: 43.0%

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (40106-12-5) + acetylacetone (123-54-6,81235-32-7) → 1,2-dihydro-3-methyl-1-oxo-cyclohepta(b)thieno[2,3-d]pyrimidine (95211-47-5)

Guidance literature:

With hydrogenchloride; for 0.05h; Heating;

upstream raw materials:

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

acetylacetone

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile

Triethyl orthoacetate

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