Butyrophenone, p-fluoro-4-(1,2,3,6-tetrahydro-1,3-dimethyl-2-oxo-6-thionopurin-8-ylthio)-

Base Information

• Chemical Name: Butyrophenone, p-fluoro-4-(1,2,3,6-tetrahydro-1,3-dimethyl-2-oxo-6-thionopurin-8-ylthio)-
• CAS No.: 6505-98-2
• Molecular Formula: C17H17FN4O2S2
• Molecular Weight: 392.47
• NSC Number: 97998
• DSSTox Substance ID: DTXSID50215369
• Nikkaji Number: J20.533H
• Wikidata: Q83091401
• Mol file: 6505-98-2.mol

Synonyms:6505-98-2;TPSF;Butyrophenone, p-fluoro-4-(1,2,3,6-tetrahydro-1,3-dimethyl-2-oxo-6-thionopurin-8-ylthio)-;NSC 97998;BRN 1175160;6-Thio-8-(3'-p-fluorobenzoylpropyl)thiotheophylline;Theophylline, 8-(3-p-fluorobenzoylpropyl)thio-6-thio-;8-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one;Theophylline, 8-((3-(p-fluorobenzoyl)propyl)thio)-6-thio-;Theophylline, 8-[[3-(p-fluorobenzoyl)propyl]thio]-6-thio-;8-[[3-(4-Fluorobenzoyl)propyl]thio]-1,7-dihydro-1,3-dimethyl-6-thioxo-2H-purin-2-one;NSC97998;C17H17FN4O2S2;SCHEMBL13609269;DTXSID50215369;BEBDNAPSDUYCHM-UHFFFAOYSA-N;NSC-97998;C17-H17-F-N4-O2-S2;LS-48437;8-[[3-(p-Fluorobenzoyl)propyl]thio]theophylline;Butyrophenone,2,3,6-tetrahydro-1,3-dimethyl-2-oxo-6-thionopurin-8-ylthio)-

Chemical Property of Butyrophenone, p-fluoro-4-(1,2,3,6-tetrahydro-1,3-dimethyl-2-oxo-6-thionopurin-8-ylthio)-

Chemical Property:

• Vapor Pressure: 1.6E-15mmHg at 25°C
• Boiling Point: 624.6°C at 760 mmHg
• Flash Point: 331.6°C
• PSA: 130.07000
• Density: 1.48g/cm³
• LogP: 3.22390
• Storage Temp.: 2-8°C
• Solubility.: DMSO: ≥10mg/mL at warmed to 60°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 392.07769631
• Heavy Atom Count: 26
• Complexity: 571

Purity/Quality:

99% ^*data from raw suppliers

TPSF ≥98% (HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCCC(=O)C3=CC=C(C=C3)F

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