7-(2-Chloroethyl)theophylline

Base Information

• Chemical Name: 7-(2-Chloroethyl)theophylline
• CAS No.: 5878-61-5
• Molecular Formula: C9H11 Cl N4 O2
• Molecular Weight: 242.665
• Hs Code.: 2933990090
• European Community (EC) Number: 227-553-2
• NSC Number: 337614
• UNII: Y7202UN6B7
• DSSTox Substance ID: DTXSID80207510
• Nikkaji Number: J8.302J
• Wikidata: Q27185964
• ChEMBL ID: CHEMBL23903
• Mol file: 5878-61-5.mol

Synonyms:7-(2-chloroethyl)theophylline;benaphyllin

Chemical Property of 7-(2-Chloroethyl)theophylline

Chemical Property:

• Vapor Pressure: 1.23E-08mmHg at 25°C
• Melting Point: 122-127 °C
• Refractive Index: 1.5790 (estimate)
• Boiling Point: 459.8°C at 760 mmHg
• PKA: 0.22±0.70(Predicted)
• Flash Point: 231.9°C
• PSA: 61.82000
• Density: 1.51g/cm³
• LogP: -0.32750
• Solubility.: Soluble in DMSO. Moderately soluble in ethanol.
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 242.0570533
• Heavy Atom Count: 16
• Complexity: 325

Purity/Quality:

98%,99%, ^*data from raw suppliers

7-(2-Chloroethyl)theophylline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl
• Uses: An adenosine receptor antagonist

Technology Process of 7-(2-Chloroethyl)theophylline

There total 3 articles about 7-(2-Chloroethyl)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: 99.0%

theophylline (58-55-9,75448-53-2) + 1,2-dichloro-ethane (107-06-2,52399-93-6) → 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (5878-61-5)

Guidance literature:

With sodium hydroxide; Aliquat 336; for 4h; Heating;

Reference yield:

7-(2-hydroxyethyl)theophylline (519-37-9) → 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (5878-61-5)

Guidance literature:

With thionyl chloride; benzene;

Reference yield:

→ 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (5878-61-5)

Guidance literature:

7-(2-Hydroxy-aethyl)-theophyllin, Thionylchlorid, wfr. CHCl3, 60grad, 8 Std.;

upstream raw materials:

7-(2-hydroxyethyl)theophylline

theophylline

1,2-dichloro-ethane

Downstream raw materials:

7-(2-cyclohexylamino-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione; hydrochloride

7-(2-benzylamino-ethyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione

1,3-dimethyl-7-vinyl-3,7-dihydro-purine-2,6-dione

7-(2-Aminoethyl)theophylline

Refernces

• 1、 Peikov,Zlatkov,Markov,Danchev,Ivanov,Panova. "Synthesis, toxicological and pharmacological assessment of 7-substituted derivatives of 1,3-dimethylxanthine". . p. 295 - 299. Retrieved 2007/10/02.
• 2、 Kalcheva, Veneta B.,Apostolova, Tatiana M.,Anakieva, Violeta Z.. "A Procedure for the Preparation of N-(ω-Haloalkyl)xanthines Based on Phase-Transfer Catalysis". . p. 165 - 168. Retrieved 2007/10/02.