Theophylline, 8-mercapto-2-thio-

Base Information

Chemical Name:Theophylline, 8-mercapto-2-thio-
CAS No.:1784-68-5
Molecular Formula:C₇H₈N₄OS₂
Molecular Weight:228.299
Hs Code.:2933990090
NSC Number:95852
DSSTox Substance ID:DTXSID60170470
Nikkaji Number:J48.731G
Mol file:1784-68-5.mol

Synonyms:1784-68-5;Theophylline, 8-mercapto-2-thio-;2-Thio-8-mercaptotheophylline;NSC 95852;1,3-dimethyl-2,8-bis(sulfanylidene)-7,9-dihydropurin-6-one;6H-Purin-6-one, 1,2,3,7,8,9-hexahydro-1,3-dimethyl-2,8-dithioxo-;1,2,3,7,8,9-Hexahydro-1,3-dimethyl-2,8-dithioxo-6H-purin-6-one;8-MERCAPTO-2-THIOTHEOPHYLLINE;NSC95852;NCIOpen2_005944;C7H8N4OS2;DTXSID60170470;NSC-95852;LS-149618;6H-Purin-6-one,2,3,7,8,9-hexahydro-1,3-dimethyl-2,8-dithioxo-

Suppliers and Price of Theophylline, 8-mercapto-2-thio-

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 7 raw suppliers

Chemical Property of Theophylline, 8-mercapto-2-thio-

Chemical Property:

Vapor Pressure:0.000761mmHg at 25°C
Boiling Point:306.7°Cat760mmHg
Flash Point:139.3°C
PSA：122.69000
Density:1.67g/cm³
LogP:0.99220
XLogP3:0.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:0
Exact Mass:228.01395324
Heavy Atom Count:14
Complexity:389

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C2=C(C(=O)N(C1=S)C)NC(=S)N2

Technology Process of Theophylline, 8-mercapto-2-thio-

There total 2 articles about Theophylline, 8-mercapto-2-thio- 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:

: 1784-68-5
8-mercapto-2-thiotheophylline

Guidance literature:: 5,6-Diamino-1,3-dimethyl-2-thiouracil, CS2, sd. wss.-ethanol. KOH (3 Std.);
DOI:10.1021/jm00319a044

Reference yield:

: 1784-68-5
1,3-Dimethyl-2,8-dithio-harnsaeure

Guidance literature:: Thiouracil VIII,NH2-CS-NH2;

Reference yield:

: 1784-68-5
8-mercapto-2-thiotheophylline

: 14243-64-2
(triphenylphosphine)gold(I) chloride

: 135740-49-7
(Au(triphenylphosphine))2(μ-8-mercapto-2-thiotheophylline)

Guidance literature:: With KOH; In water; acetone; addn. of a soln. of 2 mol equiv (Au(PPh3)Cl) in acetone to an aq. soln. of 1 mol equiv 8-mercapto-2-thiotheophylline containing 2 mol equiv KOH; refluxing for 15 min.; standing at room temp. for several hours;; filtration; washing of the ppt. with water, acetone, and diethyl ether; drying in vac.; elem. anal.;;