Trequinsin

Base Information

• Chemical Name: Trequinsin
• CAS No.: 79855-88-2
• Molecular Formula: C24H27 N3 O3
• Molecular Weight: 405.497
• UNII: 739I2958C1
• DSSTox Substance ID: DTXSID2048458,DTXSID50861007
• Nikkaji Number: J32.513I
• Wikipedia: Trequinsin
• Wikidata: Q15634083
• NCI Thesaurus Code: C152731
• ChEMBL ID: CHEMBL285913,CHEMBL588593,CHEMBL1411581
• Mol file: 79855-88-2.mol

Synonyms:2,3,6,7-tetrahydro-9,10-dimethoxy-3-methyl-2-((2,4,6-trimethylphenyl)imino)-4H-pyrimido(6,1-a)isoquinolin-4-one, monohydrochloride;HL 725;HL-725;trequinsin;trequinsin hydrochloride

Chemical Property of Trequinsin

Chemical Property:

• PSA: 57.75000
• LogP: 3.58470
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 405.20524173
• Heavy Atom Count: 30
• Complexity: 709

Purity/Quality:

99% ^*data from raw suppliers

TREQUINSIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C

Technology Process of Trequinsin

There total 3 articles about Trequinsin 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: 22.0%

9,10-Dimethoxy-3-methyl-2-methylsulfanyl-4-oxo-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-3-ium; iodide + 2,4,6-trimethylaniline (88-05-1) → 9,10-dimethoxy-3-methyl-2-thioxo-2,3,6,7-tetrahydro-pyrimido[6,1-a]isoquinolin-4-one (80023-73-0) + trequensin (79855-88-2)

Guidance literature:

at 100 ℃; for 3h;

DOI:10.1021/jm00377a016

Reference yield: 5.53%

9,10-dimethoxy-2-(2,4,6-trimethylanilino)-6,7-dihydro-4H-pyrimido(6,1-a)isoquinolin-4-one (76536-66-8) + methyl iodide (74-88-4) → trequensin (79855-88-2) + 9,10-dimethoxy-2-(2,4,6,N-tetramethyl-anilino)-6,7-dihydro-pyrimido[6,1-a]isoquinolin-4-one (83070-45-5)

Guidance literature:

With potassium carbonate; In acetone; at 60 ℃; for 6h;

DOI:10.1021/jm00377a016

Reference yield:

→ trequensin (79855-88-2)

Guidance literature:

4-Thion, Trimethylanilin;

upstream raw materials:

2,4,6-trimethylaniline

9,10-dimethoxy-2-(2,4,6-trimethylanilino)-6,7-dihydro-4H-pyrimido(6,1-a)isoquinolin-4-one

methyl iodide

Downstream raw materials:

6-(4,5-Dimethoxy-2-vinylphenyl)-3,4-dihydro-4-(mesitylimino)-3-methyl-2(1H)-pyrimidinone

6-<4,5-Dimethoxy-2-<3-(methylsulfinyl)prop-1-yl>phenyl>-3,4-dihydro-4-(mesitylimino)-3-methyl-2(1H)-pyrimidinone

6-<4-Hydroxy-5-methoxy-2-<3-(methylsulfinyl)prop-1-yl>phenyl>-3,4-dihydro-4-(mesitylimino)-3-methyl-2(1H)-pyrimidinone

9,10-Dimethoxy-2-[(E)-4-methoxymethyl-2,6-dimethyl-phenylimino]-3-methyl-2,3,6,7-tetrahydro-pyrimido[6,1-a]isoquinolin-4-one

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