Theophylline, 8-butylthio-2-thio-

Base Information

• Chemical Name: Theophylline, 8-butylthio-2-thio-
• CAS No.: 4989-74-6
• Molecular Formula: C11H16N4OS2
• Molecular Weight: 284.4009
• NSC Number: 95884
• UNII: Z71R3TI0Q2
• DSSTox Substance ID: DTXSID30964464
• Nikkaji Number: J15.113K
• Wikidata: Q82946465
• ChEMBL ID: CHEMBL1719228

Synonyms:Theophylline, 8-butylthio-2-thio-;2-Thio-8-N-butylthiotheophylline;4989-74-6;Theophylline, 8-(butylthio)-2-thio-;MLS002703311;Z71R3TI0Q2;NSC-95884;8-(Butylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one;Uric acid, 8-8-butylthio-1,3-dimethyl-2-thio-;NSC 95884;BRN 2990934;NSC95884;NCIOpen2_006261;UNII-Z71R3TI0Q2;CHEMBL1719228;DTXSID30964464;ZINC04628450;AKOS030239931;SMR001570034;6H-PURIN-6-ONE, 8-(BUTYLTHIO)-1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-2-THIOXO-;8-(Butylsulfanyl)-1,3-dimethyl-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one

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

Chemical Property:

• Vapor Pressure: 2.06E-09mmHg at 25°C
• Boiling Point: 481°C at 760 mmHg
• Flash Point: 244.7°C
• Density: 1.39g/cm³
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 284.07655349
• Heavy Atom Count: 18
• Complexity: 352

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C

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

There total 1 articles about Theophylline, 8-butylthio-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:

→ 8-n-Butylthio-2-thiotheophyllin (4989-74-6)

Guidance literature:

8-Mercapto-2-thiotheophyllin, Butylbromid/sd. A. (24 Std.);

DOI:10.1021/jm00319a044

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