2-(chloromethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Base Information

• Chemical Name: 2-(chloromethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
• CAS No.: 89567-03-3
• Molecular Formula: C11H11 Cl N2 O S
• Molecular Weight: 254.74
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID90237782
• Nikkaji Number: J292.244D,J2.491.678B
• Wikidata: Q83120000
• ChEMBL ID: CHEMBL4303207
• Mol file: 89567-03-3.mol

Synonyms:2-chloromethyl-5,6,7,8-tetrahydrobenzo(b)thieno(2,3-d)pyrimidin-4(3H)-one;CTTPO;LM-1554

Chemical Property of 2-(chloromethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

Chemical Property:

• PSA: 74.25000
• Density: 1.64g/cm³
• LogP: 3.01450
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 254.0280618
• Heavy Atom Count: 16
• Complexity: 347

Purity/Quality:

97% ^*data from raw suppliers

2-CHLOROMETHYL-5,6,7,8-TETRAHYDRO-3H-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CCl

Technology Process of 2-(chloromethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

There total 6 articles about 2-(chloromethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-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: 90.0%

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate (4506-71-2) + chloroacetonitrile (107-14-2) → 2-(chloromethyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one (89567-03-3)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; for 6h; Cooling;

Reference yield: 82.0%

2-(2-chloroacetylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid amide (20886-87-7) → 2-(chloromethyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one (89567-03-3)

Guidance literature:

With polyphosphate ester; for 8h; Heating;

Reference yield:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-(chloromethyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one (89567-03-3)

Guidance literature:

Multi-step reaction with 2 steps

1: morpholine; sulfur / ethanol / 20 - 60 °C

2: hydrogenchloride / 1,4-dioxane / 3 h / 50 °C

With morpholine; hydrogenchloride; sulfur; In 1,4-dioxane; ethanol; 1: Gewald's reaction;

DOI:10.1080/00397911.2010.515357

upstream raw materials:

ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate

chloroacetonitrile

2-(2-chloroacetylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid amide

cyclohexanone

Downstream raw materials:

4-Chloro-2-chloromethyl-5,6,7,8-tetrahydrobenzothieno<2,3-d>pyrimidine

2-[(p-tolylamino)methyl]-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

2-[(4-methoxyphenylamino)methyl]-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

2-chloro-N-(4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-ylmethyl)-N-p-tolyl acetamide

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