1-(2-Hydroxyethyl)-3,7-dimethylxanthine

Base Information

• Chemical Name: 1-(2-Hydroxyethyl)-3,7-dimethylxanthine
• CAS No.: 1507-14-8
• Molecular Formula: C9H12 N4 O3
• Molecular Weight: 224.2166
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60164596
• Nikkaji Number: J54.371C
• Wikidata: Q83033655
• Mol file: 1507-14-8.mol

Synonyms:1507-14-8;1-(2-Hydroxyethyl)-3,7-dimethylxanthine;Oxyethyltheobromine;Oxyaethyltheobromin [German];1-(2-Hydroxyethyl)theobromine;1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;Oxyaethyltheobromin;BRN 0250519;1-(beta-Oxyaethyl)-theobromin [German];1-(beta-Oxyaethyl)-theobromin;1H-Purine-2,6-dione, 3,7-dihydro-1-(2-hydroxyethyl)-3,7-dimethyl-;4-26-00-02356 (Beilstein Handbook Reference);3,7-Dihydro-1-(2-hydroxyethyl)-3,7-dimethyl-1H-purine-2,6-dione;3,7-Dihydro-1-(2-hydroxyethyl)-3,7-dimethyl-1H-purine-2,6-dione (9CI);SCHEMBL7384282;DTXSID60164596;Theobromine, 1-(2-hydroxyethyl)-;LS-149372;1-(2-hydroxyethyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Chemical Property of 1-(2-Hydroxyethyl)-3,7-dimethylxanthine

Chemical Property:

• Vapor Pressure: 6.67E-11mmHg at 25°C
• Melting Point: 165-166 °C
• Boiling Point: 502.1°Cat760mmHg
• PKA: 14.40±0.10(Predicted)
• Flash Point: 257.5°C
• PSA: 82.05000
• Density: 1.51g/cm³
• LogP: -1.57400
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 224.09094026
• Heavy Atom Count: 16
• Complexity: 322

Purity/Quality:

99% ^*data from raw suppliers

OXYETHYLTHEOBROMINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)CCO

Technology Process of 1-(2-Hydroxyethyl)-3,7-dimethylxanthine

There total 7 articles about 1-(2-Hydroxyethyl)-3,7-dimethylxanthine 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: 94.0%

Iodoethanol (624-76-0) + theobromine / (83-67-0) → 1-(2-hydroxyethyl)-3,7-dimethyl-3,7-dihydropurine-2,6-dione (1507-14-8)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; for 4h;

Reference yield: 57.0%

(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-purine-1-yl) acetic acid ethyl ester (75449-03-5) → 1-(2-hydroxyethyl)-3,7-dimethyl-3,7-dihydropurine-2,6-dione (1507-14-8)

Guidance literature:

With methanol; sodium tetrahydroborate; In tert-butyl alcohol; at 90 ℃; for 1.25h;

DOI:10.1021/jm990085i

Reference yield:

theobromine / (83-67-0) + 2-chloro-ethanol (107-07-3) → 1-(2-hydroxyethyl)-3,7-dimethyl-3,7-dihydropurine-2,6-dione (1507-14-8)

Guidance literature:

With sodium hydroxide; at 100 - 120 ℃;

upstream raw materials:

oxirane

theobromine /

2-chloro-ethanol

2-bromoethanol

Downstream raw materials:

1-(2-hydroxyethyl)-3,7,9-trimethylxanthinium iodide

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

1-(2-hydroxy-ethyl)-3,7-dimethyl-8-phenylsulfanyl-3,7-dihydro-purine-2,6-dione

1-(2-chloroethyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-2,6-purinedione