8-(p-Sulfophenyl)theophylline

Base Information

• Chemical Name: 8-(p-Sulfophenyl)theophylline
• CAS No.: 80206-91-3
• Molecular Formula: C13H12N4O5S
• Molecular Weight: 336.328
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90230152
• Nikkaji Number: J265.086J
• Wikidata: Q83110561
• ChEMBL ID: CHEMBL8488
• Mol file: 80206-91-3.mol

Synonyms:8-(4-sulfophenyl)theophylline;8-(p-sulfophenyl)theophylline;8-PSPT;8-sulfophenyltheophylline;8-sulphophenyltheophylline;PSP-theophylline

Chemical Property of 8-(p-Sulfophenyl)theophylline

Chemical Property:

• Melting Point: >300 °C
• PKA: -1.59±0.50(Predicted)
• PSA: 135.43000
• Density: 1.594g/cm³
• LogP: 0.95480
• Solubility.: H2O: 12 mg/mL
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 336.05284067
• Heavy Atom Count: 23
• Complexity: 610

Purity/Quality:

98%Min ^*data from raw suppliers

8(-p-Sulfophenyl)theophylline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
• Uses: 8(p-Sulfophenyl)theophylline is a polar adenosine receptor antagonist.

Technology Process of 8-(p-Sulfophenyl)theophylline

There total 7 articles about 8-(p-Sulfophenyl)theophylline 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:

4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 3-nitro-phenyl ester (666715-88-4) → meta-nitrophenol (554-84-7) + 8-(p-sulphophenyl)theophylline (80206-91-3)

Guidance literature:

With sodium hydroxide; In dimethyl sulfoxide; at 37 ℃; Equilibrium constant;

DOI:10.1021/jm0310030

Reference yield:

1,3-dimethyl-6-amino-5-(p-sulfobenzamido)uracil (94781-74-5) → 8-(p-sulfophenyl)theophylline (80206-91-3)

Guidance literature:

With sodium hydroxide; at 70 ℃; for 0.0833333h; Yield given;

DOI:10.1021/jm00382a018

Reference yield:

1,3-dimethyl-6-amino-5-(p-sulfobenzamido)uracil (94781-74-5) → 8-(p-sulphophenyl)theophylline (80206-91-3)

Guidance literature:

With sodium hydroxide; at 70 ℃; for 0.166667h;

DOI:10.1021/jm0310030

upstream raw materials:

1,3-dimethyl-6-amino-5-(p-sulfobenzamido)uracil

4,5-Diamino-1,3-dimethyluracil

potassium p-carboxybenzenesulfonate

4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 3-nitro-phenyl ester

Downstream raw materials:

8-(p-Sulfophenyl)caffeine

4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid 3-nitro-phenyl ester