3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile

Base Information

Chemical Name:3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile
CAS No.:1811-38-7
Molecular Formula:C10H11N5O2
Molecular Weight:233.23
Hs Code.:
NSC Number:521012
DSSTox Substance ID:DTXSID50325871
Nikkaji Number:J3.366.722A
Wikidata:Q82086495
ChEMBL ID:CHEMBL4520685
Mol file:1811-38-7.mol

Synonyms:1811-38-7;3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile;3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanenitrile;7-Cyanoethyltheophylline;Oprea1_698445;CHEMBL4520685;NIOSH/UO9076000;DTXSID50325871;NSC521012;STK523989;AKOS001452750;NSC 521012;NSC-521012;UPCMLD0ENAT5901388:001;LS-127141;EU-0086233;UO90760000;AN-465/15401008;SR-01000534808;SR-01000534808-1;Z80767569;1,3-Dimethyl-1,2,3,6-tetrahydro-2,6-dioxo-7H-purine-7-propanenitrile;2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl cyanide;3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile #;3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purine-7-yl)propanenitrile

Suppliers and Price of 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile

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
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Total 8 raw suppliers

Chemical Property of 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile

Chemical Property:

Vapor Pressure:3.77E-11mmHg at 25°C
Boiling Point:525.9°Cat760mmHg
Flash Point:271.8°C
Density:1.42g/cm³
XLogP3:-0.8
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:233.09127461
Heavy Atom Count:17
Complexity:401

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC#N

Technology Process of 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile

There total 6 articles about 3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile 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: 83.0%

: 58-55-9,75448-53-2
theophylline

: 109-78-4
3-Hydroxypropionitrile

: 1811-38-7
3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile

Guidance literature:: With potassium carbonate; 1-n-butyl-3-methylimidazolim bromide; triethylamine; p-toluenesulfonyl chloride; at 80 ℃; for 6h; regioselective reaction; Green chemistry;
DOI:10.1007/s13738-015-0633-9

Reference yield: 81.0%

: 68696-86-6
N⁷-tosyltheophylline

: 109-78-4
3-Hydroxypropionitrile

: 1811-38-7
3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile

Guidance literature:: With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; for 5h; Reflux;
DOI:10.1055/s-0033-1341026

Reference yield:

: 542-76-7
3-Chloropropionitrile

: 58-55-9,75448-53-2
theophylline

: 1811-38-7
3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)propanenitrile

Guidance literature:: With tetra-(n-butyl)ammonium iodide; potassium carbonate; triethylamine; In acetonitrile; Reflux;
DOI:10.5935/0103-5053.20160138