8-(2-Thienyl)theophylline

Base Information

• Chemical Name: 8-(2-Thienyl)theophylline
• CAS No.: 33797-75-0
• Molecular Formula: C11H10N4O2S
• Molecular Weight: 262.2877
• NSC Number: 106217
• DSSTox Substance ID: DTXSID90955373
• Wikidata: Q82934927
• ChEMBL ID: CHEMBL298625

Synonyms:33797-75-0;8-(2-Thienyl)theophylline;CHEMBL298625;1,3-Dimethyl-8-(thiophen-2-yl)-3,7-dihydro-1H-purine-2,6-dione;8-[2-Thienyl]theophylline;NSC106217;BDBM82042;DTXSID90955373;XKANLKMBLCBGOJ-UHFFFAOYSA-N;PDSP1_000988;PDSP2_000972;STK654129;AKOS005584651;AKOS030616973;CAS_267102;NSC-106217;NSC_267102;PD093877;1,3-Dimethyl-8-thiophen-2-yl-3,7-dihydro-purine-2,6-dione;1,3-Dimethyl-8-(2-thienyl)-3,7-dihydro-1H-purine-2,6-dione #;1,3-dimethyl-8-(thiophen-2-yl)-3,9-dihydro-1H-purine-2,6-dione;1,3-dimethyl-8-(thiophen-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Chemical Property of 8-(2-Thienyl)theophylline

Chemical Property:

• Vapor Pressure: 1.41E-11mmHg at 25°C
• Boiling Point: 536.4°Cat760mmHg
• Flash Point: 278.2°C
• Density: 1.476g/cm³
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 262.05244675
• Heavy Atom Count: 18
• Complexity: 391

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CS3

Technology Process of 8-(2-Thienyl)theophylline

There total 7 articles about 8-(2-Thienyl)theophylline 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: 82.0%

thiophene-2-carboxylic acid 6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamide (26256-61-1) → 1,3-dimethyl-8-(thiophen-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione (33797-75-0)

Guidance literature:

With sodium hydroxide; In ethanol; for 1h; Heating;

DOI:10.1021/jm00128a031

Reference yield:

5,7-dimethyl-3-thiophen-2-yl-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione (33312-52-6) → 1,3-dimethyl-8-(thiophen-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione (33797-75-0)

Guidance literature:

With sodium dithionite; In formic acid; water; at 160 ℃;

DOI:10.1248/cpb.26.367

Reference yield:

5,7-dimethyl-3-thiophen-2-yl-8-thioxo-7,8-dihydro-5H-pyrimido[4,5-e][1,2,4]triazin-6-one (43003-05-0) → 1,3-dimethyl-8-(thiophen-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione (33797-75-0)

Guidance literature:

With sodium dithionite; In formic acid; water; at 160 ℃; Heating;

DOI:10.1248/cpb.21.926

upstream raw materials:

5,7-dimethyl-3-thiophen-2-yl-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

5,7-dimethyl-3-thiophen-2-yl-8-thioxo-7,8-dihydro-5H-pyrimido[4,5-e][1,2,4]triazin-6-one

thiophene-2-carboxylic acid 6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamide

2-Thiophenecarbonyl chloride

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