8-(N-Heptylthio)theophylline

Base Information

• Chemical Name: 8-(N-Heptylthio)theophylline
• CAS No.: 73908-75-5
• Molecular Formula: C14H22N4O2S
• Molecular Weight: 310.42
• NSC Number: 77347
• UNII: CEZ1N89SN9
• DSSTox Substance ID: DTXSID40995047
• Nikkaji Number: J130.199C
• Wikidata: Q82986234
• Mol file: 73908-75-5.mol

Synonyms:Theophylline, (8-heptylthio)-;8-(N-Heptylthio)theophylline;73908-75-5;CEZ1N89SN9;8-HEPTYLTHIOTHEOPHYLLINE;1H-Purine-2,6-dione, 8-(heptylthio)-3,7-dihydro-1,3-dimethyl-;NSC-77347;8-n-Heptylthiotheophylline;Theophylline, 8-heptylthio-;NSC 77347;NSC77347;UNII-CEZ1N89SN9;DTXSID40995047;1H-Purine-2, 8-(heptylthio)-3,7-dihydro-1,3-dimethyl-;8-(Heptylsulfanyl)-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione;1H-PURINE-2,6-DIONE, 8-(HEPTYLTHIO)-3,9-DIHYDRO-1,3-DIMETHYL-

Chemical Property of 8-(N-Heptylthio)theophylline

Chemical Property:

• Vapor Pressure: 3.31E-10mmHg at 25°C
• Boiling Point: 502°C at 760 mmHg
• Flash Point: 257.4°C
• PSA: 97.98000
• Density: 1.27g/cm³
• LogP: 2.02280
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 310.14634713
• Heavy Atom Count: 21
• Complexity: 393

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCSC1=NC2=C(N1)C(=O)N(C(=O)N2C)C

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