Theophylline, 8-(decylthio)-

Base Information

• Chemical Name: Theophylline, 8-(decylthio)-
• CAS No.: 25837-29-0
• Molecular Formula: C17H28N4O2S
• Molecular Weight: 352.49
• NSC Number: 81479
• UNII: 698AW632Y2
• DSSTox Substance ID: DTXSID40180491
• Nikkaji Number: J54.376D
• Wikidata: Q83051040
• Mol file: 25837-29-0.mol

Synonyms:8-(Decylthio)theophylline;Theophylline, 8-(decylthio)-;25837-29-0;8-(Decylthio)-theophylline;NSC-81479;698AW632Y2;NSC 81479;NSC81479;8-decylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione;UNII-698AW632Y2;DTXSID40180491;WLN: T56 BM DN FNVNVJ CS10 F1 H1;1H-PURINE-2,6-DIONE, 8-(DECYLTHIO)-3,9-DIHYDRO-1,3-DIMETHYL-;8-(DECYLTHIO)-3,9-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE

Chemical Property of Theophylline, 8-(decylthio)-

Chemical Property:

• Vapor Pressure: 2.51E-11mmHg at 25°C
• Boiling Point: 530.2°C at 760 mmHg
• Flash Point: 274.5°C
• PSA: 97.98000
• Density: 1.2g/cm³
• LogP: 3.19310
• XLogP3: 5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 10
• Exact Mass: 352.19329732
• Heavy Atom Count: 24
• Complexity: 435

Purity/Quality:

99% ^*data from raw suppliers

8-(DECYLTHIO)THEOPHYLLINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCSC1=NC2=C(N1)C(=O)N(C(=O)N2C)C