8-Mercaptocaffeine

Base Information

• Chemical Name: 8-Mercaptocaffeine
• CAS No.: 1790-74-5
• Molecular Formula: C8H10N4O2S
• Molecular Weight: 226.259
• NSC Number: 11258
• DSSTox Substance ID: DTXSID90170761
• Pharos Ligand ID: V4L539NUM3AC
• ChEMBL ID: CHEMBL4092935
• Mol file: 1790-74-5.mol

Synonyms:8-Mercaptocaffeine;CAFFEINE, 8-MERCAPTO-;1790-74-5;1H-Purine-2,6-dione, 3,7,8,9-tetrahydro-1,3,7-trimethyl-8-thioxo-;CHEMBL4092935;NSC11258;SCHEMBL9123418;DTXSID90170761;BDBM50240932;NSC 11258;NSC-11258;AKOS000291422;CS-0361148;EN300-9487632;SR-01000418040;SR-01000418040-1;8-Mercapto-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione;1,3,7-trimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Chemical Property of 8-Mercaptocaffeine

Chemical Property:

• Vapor Pressure: 0.00111mmHg at 25°C
• Boiling Point: 300.6°Cat760mmHg
• Flash Point: 135.6°C
• Density: 1.57g/cm³
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 226.05244675
• Heavy Atom Count: 15
• Complexity: 417

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(NC1=S)N(C(=O)N(C2=O)C)C

Technology Process of 8-Mercaptocaffeine

There total 5 articles about 8-Mercaptocaffeine 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: 88.0%

8-chlorocaffeine (4921-49-7) → 8-mercapto-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione (1790-74-5)

Guidance literature:

With sodium hydrogen sulfide; In N,N-dimethyl-formamide; at 110 ℃; for 18h; Temperature;

Reference yield:

8-chlorotheophylline (85-18-7) → 8-mercapto-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione (1790-74-5)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 4 h / 20 °C / Inert atmosphere

2: sodium hydrogensulfide / N,N-dimethyl-formamide / 7 h / 105 °C

With sodium hydrogensulfide; potassium carbonate; In N,N-dimethyl-formamide;

DOI:10.1039/c7cc00667e

Reference yield:

8-chlorocaffeine (4921-49-7) → 1,3,7-trimethyl-8-thio-uric acid (1790-74-5)

Guidance literature:

With potassium hydrosulfide;

upstream raw materials:

8-chlorocaffeine

8-bromocaffeine

8-chlorotheophylline

Downstream raw materials:

8-(Ethylthio)-3,7-dihydro-1,3,7-trimethyl-1H-purin-2,6-dion

1,3,7-trimethyl-8-(methylthio)-1H-purine-2,6(3H,7H)-dione

8-iodo-1,3,7-trimethyl-3,7-dihydro-1 H-purine-2,6-dione

3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

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