8-Cyclopentylthiotheophylline

Base Information

• Chemical Name: 8-Cyclopentylthiotheophylline
• CAS No.: 74039-72-8
• Molecular Formula: C12H16 N4 O2 S
• Molecular Weight: 280.35
• DSSTox Substance ID: DTXSID00995447
• Nikkaji Number: J130.175F
• Wikidata: Q82986874
• Mol file: 74039-72-8.mol

Synonyms:8-Cyclopentylthiotheophylline;74039-72-8;Theophylline, 8-cyclopentylthio-;DTXSID00995447;LS-149468;XH50937000;1H-Purine-2,6-dione, 8-(cyclopentylthio)-3,7-dihydro-1,3-dimethyl-;8-(Cyclopentylsulfanyl)-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione

Chemical Property of 8-Cyclopentylthiotheophylline

Chemical Property:

• Vapor Pressure: 7.09E-11mmHg at 25°C
• Boiling Point: 519°C at 760 mmHg
• Flash Point: 267.7°C
• PSA: 97.98000
• Density: 1.44g/cm³
• LogP: 0.99500
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 280.09939694
• Heavy Atom Count: 19
• Complexity: 399

Purity/Quality:

8-CYCLOPENTYLTHIO-THEOPHYLLINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)SC3CCCC3