7-(1,3-Dithian-2-ylmethyl)theophylline

Base Information

• Chemical Name: 7-(1,3-Dithian-2-ylmethyl)theophylline
• CAS No.: 116763-37-2
• Molecular Formula: C₁₂H₁₆N₄O₂S₂
• Molecular Weight: 312.417
• DSSTox Substance ID: DTXSID00151506
• Nikkaji Number: J630.945C
• Wikidata: Q83017967
• Mol file: 116763-37-2.mol

Synonyms:7-(1,3-Dithian-2-ylmethyl)theophylline;116763-37-2;BRN 5989591;1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(1,3-dithian-2-ylmethyl)-;3,7-Dihydro-1,3-dimethyl-7-(1,3-dithian-2-ylmethyl)-1H-purine-2,6-dione;DTXSID00151506;LS-126860;3,7-Dihydro-7-[(1,3-dithian-2-yl)methyl]-1,3-dimethyl-1H-purine-2,6-dione

Chemical Property of 7-(1,3-Dithian-2-ylmethyl)theophylline

Chemical Property:

• Vapor Pressure: 5.85E-13mmHg at 25°C
• Boiling Point: 569°C at 760 mmHg
• Flash Point: 297.9°C
• Density: 1.56g/cm³
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 312.07146811
• Heavy Atom Count: 20
• Complexity: 416

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)N(C=N2)CC3SCCCS3

Technology Process of 7-(1,3-Dithian-2-ylmethyl)theophylline

There total 2 articles about 7-(1,3-Dithian-2-ylmethyl)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:

1.3-propanedithiol (109-80-8) + 1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl-acetaldehyd (5614-53-9) → 7-(1,3-dithian-2-ylmethyl)theophylline (116763-37-2)

Guidance literature:

With boron trifluoride diethyl etherate; In 1,4-dioxane; Heating;

DOI:10.1016/0223-5234(89)90035-4

Reference yield:

7-(1,3-dithian-2-ylmethyl)theophylline-1-oxide → 7-(1,3-dithian-2-ylmethyl)theophylline (116763-37-2)

Guidance literature:

With chloro-trimethyl-silane; sodium iodide; In acetonitrile; for 3h; Yield given; Ambient temperature;

upstream raw materials:

1.3-propanedithiol

1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl-acetaldehyd