4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-

Base Information

• Chemical Name: 4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-
• CAS No.: 87752-94-1
• Molecular Formula: C17H16N2OS
• Molecular Weight: 296.3867
• DSSTox Substance ID: DTXSID30236613
• Nikkaji Number: J2.439.807B
• Wikidata: Q83118587
• ChEMBL ID: CHEMBL2397395
• Mol file: 87752-94-1.mol

Synonyms:87752-94-1;4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-;CHEMBL2397395;1,5,6,7,8,9-Hexahydro-2-phenyl-4H-cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one;2-phenyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one;5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one;Oprea1_058195;Oprea1_313797;DTXSID30236613;BDBM50492109;STL509196;AKOS002347224;2-phenyl-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one;AN-465/14205026;EN300-22887814;SR-01000906535;SR-01000906535-1;Z55865347;F0239-0821;2-phenyl-3,5,6,7,8,9-hexahydrocyclohepta[[?]:[?]]thieno[[?]]pyrimidin-4-one;2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-ol;5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.0,2,7]tetradeca-1(9),2(7),5-trien-3-one

Chemical Property of 4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-

Chemical Property:

• Vapor Pressure: 8.97E-08mmHg at 25°C
• Boiling Point: 423.6°C at 760 mmHg
• Flash Point: 210°C
• Density: 1.38g/cm³
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 296.09833431
• Heavy Atom Count: 21
• Complexity: 444

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(CC1)SC3=C2C(=O)NC(=N3)C4=CC=CC=C4

Technology Process of 4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-

There total 4 articles about 4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl- 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: 77.0%

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (40106-12-5) + benzaldehyde (100-52-7) → 2-phenyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one (87752-94-1)

Guidance literature:

With iodine; In acetonitrile; at 20 ℃;

DOI:10.1021/jm400405z

Reference yield: 51.5%

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester (40106-13-6) + benzonitrile (100-47-0) → 2-Phenyl-1,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one (87752-94-1)

Guidance literature:

With hydrogenchloride; Ambient temperature;

Reference yield: 48.0%

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester (40106-13-6) + benzonitrile (100-47-0) → 2-phenyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one (87752-94-1)

Guidance literature:

potassium tert-butylate; at 120 ℃; microwave irradiation;

DOI:10.1248/cpb.55.557

upstream raw materials:

2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester

benzonitrile

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

benzaldehyde

Downstream raw materials:

2-phenyl-4-hydrazino-5,6,7,8,9-pentahydrocyclohepta[b]thieno[2,3-d]pyrimidine

4-Chloro-2-phenyl-6,7,8,9-tetrahydro-5H-10-thia-1,3-diaza-benzo[a]azulene