5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

Base Information

• Chemical Name: 5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
• CAS No.: 4994-88-1
• Molecular Formula: C₁₀H₁₁N₃S
• Molecular Weight: 205.283
• Hs Code.: 2934999090
• European Community (EC) Number: 801-765-0
• NSC Number: 86899
• DSSTox Substance ID: DTXSID30293029
• Nikkaji Number: J1.164.197K
• Wikidata: Q82031587
• ChEMBL ID: CHEMBL1836471
• Mol file: 4994-88-1.mol

Synonyms:5,6,7,8-tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidin-4-amine

Chemical Property of 5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

Chemical Property:

• Vapor Pressure: 1.99E-07mmHg at 25°C
• Melting Point: 265 °C(Solv: N,N-dimethylformamide (68-12-2))
• Boiling Point: 424.9°Cat760mmHg
• PKA: 5.66±0.20(Predicted)
• Flash Point: 210.8°C
• PSA: 80.04000
• Density: 1.381g/cm³
• LogP: 2.73350
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 205.06736854
• Heavy Atom Count: 14
• Complexity: 223

Purity/Quality:

98%min ^*data from raw suppliers

5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C3=C(N=CN=C3S2)N

Technology Process of 5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

There total 9 articles about 5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine 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: 96.0%

4-chloro-5,6,7,8-tetrahydrobenzothieno-[2,3-d]-pyrimidine → 5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-ylamine (4994-88-1)

Guidance literature:

With ammonium hydroxide; In 1,4-dioxane; water; at 100 ℃; for 1h; Microwave irradiation;

DOI:10.1016/j.bmcl.2011.07.050

Reference yield: 87.0%

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) + formamide (77287-34-4,77287-35-5,60100-09-6) + malononitrile (109-77-3) → 5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-ylamine (4994-88-1)

Guidance literature:

With sulfur; disodium hydrogenphosphate; triphenylphosphine; at 200 ℃; for 0.5h;

DOI:10.1002/ejoc.201900414

Reference yield: 86.0%

3-cyano-2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene (4651-91-6) + formamide (77287-34-4,77287-35-5,60100-09-6) → 5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidin-4-ylamine (4994-88-1)

Guidance literature:

for 0.333333h; Inert atmosphere; Reflux; neat (no solvent);

DOI:10.1080/10426500802243216

upstream raw materials:

4-chloro-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

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

orthoformic acid triethyl ester

formamide

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