Theophylline, 2-thio-8-undecylthio-

Base Information

• Chemical Name: Theophylline, 2-thio-8-undecylthio-
• CAS No.: 6466-11-1
• Molecular Formula: C18H30 N4 O S2
• Molecular Weight: 382.587
• NSC Number: 97995
• UNII: I28RYF7SID
• DSSTox Substance ID: DTXSID20214925
• Nikkaji Number: J54.378K
• Wikidata: Q83090847

Synonyms:Theophylline, 2-thio-8-undecylthio-;I28RYF7SID;2-Thio-8-(N-undecylthio)theophylline;Theophylline, 2-thio-(8-undecylthio)-;6466-11-1;NSC-97995;Theophylline, 2-thio-8-(undecylthio)-;1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one;2-Thio-8-n-undecylthiotheophylline;NSC97995;NSC 97995;BRN 1158301;UNII-I28RYF7SID;Uric acid, 1,3-dimethyl-2-thio-8-undecylthio-;DTXSID20214925;Uric acid,3-dimethyl-2-thio-(8-undecylthio)-;6H-PURIN-6-ONE, 1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-2-THIOXO-8-(UNDECYLTHIO)-

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

Chemical Property:

• Vapor Pressure: 5.65E-12mmHg at 25°C
• Boiling Point: 545.9°Cat760mmHg
• Flash Point: 284°C
• Density: 1.2g/cm³
• XLogP3: 6.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 382.18610394
• Heavy Atom Count: 25
• Complexity: 449

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C

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