6-Thiotheophylline

Base Information

• Chemical Name: 6-Thiotheophylline
• CAS No.: 2398-70-1
• Molecular Formula: C7H8N4OS
• Molecular Weight: 196.2296
• DSSTox Substance ID: DTXSID10178704
• Nikkaji Number: J213.697J
• Wikidata: Q83049177
• Mol file: 2398-70-1.mol

Synonyms:6-thiotheophylline

Chemical Property of 6-Thiotheophylline

Chemical Property:

• Vapor Pressure: 3.41E-08mmHg at 25°C
• Refractive Index: 1.733
• Boiling Point: 447.3 °C at 760 mmHg
• Flash Point: 224.3 °C
• PSA: 87.70000
• Density: 1.57 g/cm³
• LogP: 0.32960
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 196.04188206
• Heavy Atom Count: 13
• Complexity: 269

Purity/Quality:

99% ^*data from raw 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

Technology Process of 6-Thiotheophylline

There total 3 articles about 6-Thiotheophylline which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

theophylline (58-55-9,75448-53-2) → 6-thiotheophylline (2398-70-1)

Guidance literature:

With Lawessons reagent; aluminum oxide; for 0.166667h; microwave irradiation;

DOI:10.3987/COM-00-9003

Reference yield:

→ 6-thiotheophylline (2398-70-1)

Guidance literature:

Theophyllin 1. P2S5, sd. Py., 8 Std. 2. Hydrolyse;

DOI:10.1039/jr9620001863

Reference yield:

→ 1,3-Dimethyl-6-thioxanthin (2398-70-1)

Guidance literature:

Theophyllin/P2S5;

upstream raw materials:

theophylline

Downstream raw materials:

6-Thiocoffein

Refernces