3-Oxo-3,4,5,6,7,8-hexahydroquinoxaline-2-carbonitrile

Base Information

Chemical Name:3-Oxo-3,4,5,6,7,8-hexahydroquinoxaline-2-carbonitrile
CAS No.:130647-45-9
Molecular Formula:C₉H₉N₃O
Molecular Weight:175.19
Hs Code.:
DSSTox Substance ID:DTXSID50562981
Wikidata:Q82447323
Mol file:130647-45-9.mol

Synonyms:130647-45-9;3-OXO-3,4,5,6,7,8-HEXAHYDROQUINOXALINE-2-CARBONITRILE;3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carbonitrile;2-Quinoxalinecarbonitrile,3,4,5,6,7,8-hexahydro-3-oxo-(9CI);DTXSID50562981;EN300-320122

Suppliers and Price of 3-Oxo-3,4,5,6,7,8-hexahydroquinoxaline-2-carbonitrile

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

Total 2 raw suppliers

Chemical Property of 3-Oxo-3,4,5,6,7,8-hexahydroquinoxaline-2-carbonitrile

Chemical Property:

Melting Point:210-211 °C (decomp)
PKA:10.74±0.40(Predicted)
PSA：69.80000
Density:1.41±0.1 g/cm3(Predicted)
LogP:0.93268
XLogP3:0.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:0
Exact Mass:175.074561919
Heavy Atom Count:13
Complexity:370

Purity/Quality:: 85.0-99.8% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1CCC2=C(C1)NC(=O)C(=N2)C#N

Technology Process of 3-Oxo-3,4,5,6,7,8-hexahydroquinoxaline-2-carbonitrile

There total 3 articles about 3-Oxo-3,4,5,6,7,8-hexahydroquinoxaline-2-carbonitrile 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: 91.0%

: 130647-44-8
5,6,7,8-tetrahydro-3-methoxyquinoxaline-2-carbonitrile

: 130647-45-9
1,2,5,6,7,8-hexahydro-3-oxoquinoxaline-2-carbonitrile

Guidance literature:: With chloro-trimethyl-silane; sodium iodide; In acetonitrile; at 20 ℃; for 6h;
DOI:10.1002/hlca.19900730509

Reference yield: 69.0%

: 49845-13-8
(morpholino-2-cyclohexene-1-ylimino)malononitrile

: 130647-45-9
1,2,5,6,7,8-hexahydro-3-oxoquinoxaline-2-carbonitrile

Guidance literature:: With trifluoroacetic acid; In dichloromethane; at -40 ℃; for 4h;
DOI:10.1002/hlca.19900730509

Reference yield:

: 130647-43-7
3-bromo-5,6,7,8-tetrahydroquinoxaline-2-carbonitrile

: 130647-45-9
1,2,5,6,7,8-hexahydro-3-oxoquinoxaline-2-carbonitrile

Guidance literature:: Multi-step reaction with 2 steps

1: 90 percent / 1.875N NaOH / 2 h / 20 °C

2: 91 percent / NaI, Me₃SiCl / acetonitrile / 6 h / 20 °C

With sodium hydroxide; chloro-trimethyl-silane; sodium iodide; In acetonitrile;
DOI:10.1002/hlca.19900730509