Proxyphylline

Base Information

• Chemical Name: Proxyphylline
• CAS No.: 603-00-9
• Molecular Formula: C₁₀H₁₄N₄O₃
• Molecular Weight: 238.246
• Hs Code.: 2939590000
• European Community (EC) Number: 210-028-7
• NSC Number: 759279,163343
• UNII: 13G1DMN4P0
• DSSTox Substance ID: DTXSID5023536
• Nikkaji Number: J2.074E
• Wikipedia: Proxyphylline
• Wikidata: Q7252904
• NCI Thesaurus Code: C80339
• Metabolomics Workbench ID: 154256
• ChEMBL ID: CHEMBL37390
• Mol file: 603-00-9.mol

Synonyms:7-(2-hydroxypropyl)theophylline;proxiphylline;proxyphylline;Purophyllin;Spasmolysin

Chemical Property of Proxyphylline

Chemical Property:

• Vapor Pressure: 2.63E-10mmHg at 25°C
• Melting Point: 134-136°C
• Boiling Point: 487.2ºC
• PKA: 14.55±0.20(Predicted)
• Flash Point: 248.5ºC
• PSA: 82.05000
• Density: 1.46 g/cm³
• LogP: -1.18550
• Storage Temp.: Refrigerator
• Solubility.: Solution S is clear (2.2.1) and colourless (2.2.2, Method II).
• Water Solubility.: 285.7g/L(temperature not stated)
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 238.10659032
• Heavy Atom Count: 17
• Complexity: 348

Purity/Quality:

99% ^*data from raw suppliers

MT ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O
• Uses: A metabolite of Theophylline in human plasma.

Technology Process of Proxyphylline

There total 9 articles about Proxyphylline 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: 74.0%

theophylline (58-55-9,75448-53-2) + methyloxirane (75-56-9,16033-71-9) → proxyphylline (603-00-9,86480-51-5,86540-95-6,86540-96-7)

Guidance literature:

With triethylamine; In methanol; for 4h; Reflux;

DOI:10.1021/acs.joc.5b01840

Reference yield:

7-Acetonyltheophylline (10226-64-9) → proxyphylline (603-00-9,86480-51-5,86540-95-6,86540-96-7)

Guidance literature:

With ethanol; nickel; at 100 - 120 ℃; under 66195.7 Torr; Hydrogenation;

Reference yield:

theophylline (58-55-9,75448-53-2) → proxyphylline (603-00-9,86480-51-5,86540-95-6,86540-96-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) aq. NaOH / 1.) EtOH, reflux, 25 min, 2.) DMF, 60 deg C, 24 h

2: NaBH₄ / methanol; diethyl ether

With sodium hydroxide; sodium tetrahydroborate; In methanol; diethyl ether;

DOI:10.1021/jm980469t

upstream raw materials:

1-bromo-2-propanol

theophylline

1-Chloro-2-propanol

methyloxirane

Downstream raw materials:

Propoxyphyllintosylat

7-<2-(1-Methyl-2-phenyl-ethylamino)-propyl>-theophyllin