Theophylline-8-acetic acid

Base Information

Chemical Name:Theophylline-8-acetic acid
CAS No.:5439-51-0
Molecular Formula:C9H10N4O4
Molecular Weight:238.203
Hs Code.:2933990090
NSC Number:14365
DSSTox Substance ID:DTXSID00202764
Nikkaji Number:J48.715E
Wikidata:Q83076079
Mol file:5439-51-0.mol

Synonyms:Theophylline-8-acetic acid;5439-51-0;2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)acetic acid;8-Theophyllineacetic acid;2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)acetic acid;NSC 14365;BRN 0264650;Theophyllin-8-essigsaure;1H-Purine-8-acetic acid, 2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-;0-26-00-00575 (Beilstein Handbook Reference);SCHEMBL340194;DTXSID00202764;NSC14365;NSC-14365;AKOS022660254;1H-Purine-8-acetic acid,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-

Suppliers and Price of Theophylline-8-acetic acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
THEOPHYLLINE-8-ACETIC ACID 95.00%
5MG
$ 502.91

Total 7 raw suppliers

Chemical Property of Theophylline-8-acetic acid

Chemical Property:

Vapor Pressure:1.42E-15mmHg at 25°C
Boiling Point:606.8°C at 760 mmHg
Flash Point:320.8°C
PSA：109.98000
Density:1.584g/cm³
LogP:-1.41260
XLogP3:-0.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:238.07020481
Heavy Atom Count:17
Complexity:385

Purity/Quality:

99% ^*data from raw suppliers

THEOPHYLLINE-8-ACETIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC(=O)O

Technology Process of Theophylline-8-acetic acid

There total 2 articles about Theophylline-8-acetic acid 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: 25.0%

: 5463-54-7
cyano-acetic acid-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylamide)

: 7440-44-0
pyrographite

: 5439-51-0
(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-acetic acid

Guidance literature:: With sodium hydroxide; In hydrogenchloride; ethanol; water;

Reference yield:

: 5439-51-0
(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-acetic acid

Guidance literature:: With sodium hydroxide;

Reference yield: 65.0%

: 5439-51-0
(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-acetic acid

: 124397-40-6
(E)-N-(4-bromophenyl)-1-(p-tolyl)methanimine

: C₂₃H₂₀BrN₅O₃

Guidance literature:: With 2-chloro-1-methyl-pyridinium iodide; triethylamine; In dichloromethane; at 100 ℃; for 0.166667h; diastereoselective reaction; Microwave irradiation;
DOI:10.1016/j.bmc.2017.11.014