3-Cyclohexyl-3-oxopropanenitrile

Base Information

Chemical Name:3-Cyclohexyl-3-oxopropanenitrile
CAS No.:62455-70-3
Molecular Formula:C9H13NO
Molecular Weight:151.208
Hs Code.:2926909090
European Community (EC) Number:817-032-3
DSSTox Substance ID:DTXSID40461853
Nikkaji Number:J1.494.699C
Wikidata:Q82286288

Synonyms:3-Cyclohexyl-3-oxopropanenitrile;62455-70-3;3-CYCLOHEXYL-3-OXO-PROPIONITRILE;beta-Oxo-cyclohexanepropanenitrile;(Cyclohexylcarbonyl)acetonitrile;3-cyclohexyl-3-oxo-propanenitrile;cyanomethyl cyclohexyl ketone;SCHEMBL4842055;3-cyclohexyl-3-oxopropionitrile;DTXSID40461853;SFILZUIMJFKTHM-UHFFFAOYSA-N;MFCD07700128;AKOS009236567;SB37982;AS-42291;CS-0222656;FT-0767066;EN300-112102;A868470;Z360167446

Suppliers and Price of 3-Cyclohexyl-3-oxopropanenitrile

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

TRC
β-oxo-Cyclohexanepropanenitrile
1g
$ 150.00

J&W Pharmlab
3-Cyclohexyl-3-oxo-propionitrile 96%
5g
$ 320.00

Crysdot
3-Cyclohexyl-3-oxopropanenitrile 97%
1g
$ 94.00

Crysdot
3-Cyclohexyl-3-oxopropanenitrile 97%
10g
$ 525.00

Crysdot
3-Cyclohexyl-3-oxopropanenitrile 97%
5g
$ 317.00

Chemenu
3-Cyclohexyl-3-oxo-propionitrile 97%
10g
$ 496.00

Chemenu
3-Cyclohexyl-3-oxo-propionitrile 97%
5g
$ 299.00

American Custom Chemicals Corporation
CYCLOHEXANEPROPANENITRILE, .BETA.-OXO- 95.00%
5MG
$ 499.97

AK Scientific
3-Cyclohexyl-3-oxopropanenitrile
100mg
$ 228.00

Acrotein
3-Cyclohexyl-3-oxopropanenitrile 97%
25g
$ 894.67

Total 22 raw suppliers

Chemical Property of 3-Cyclohexyl-3-oxopropanenitrile

Chemical Property:

Boiling Point:249.6±13.0 °C(Predicted)
PKA:9.77±0.20(Predicted)
PSA：40.86000
Density:1.024±0.06 g/cm3(Predicted)
LogP:2.04948
Storage Temp.:Sealed in dry,Store in freezer, under -20°C
Solubility.:Chloroform (Sparingly), Methanol (Slightly)
XLogP3:1.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:151.099714038
Heavy Atom Count:11
Complexity:183

Purity/Quality:

97% ^*data from raw suppliers

β-oxo-Cyclohexanepropanenitrile ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:C1CCC(CC1)C(=O)CC#N
Uses β-oxo-Cyclohexanepropanenitrile is used in the preparation of pyrazoloquinazolinone derivatives as PARP-1 inhibitors. In addition, it is used in the preparation of benzoxazoyl amino cyanopyrimidines which act as negative allosteric mGlu5 modulators. Used in anxiety, depression and addiction treatment.

Technology Process of 3-Cyclohexyl-3-oxopropanenitrile

There total 7 articles about 3-Cyclohexyl-3-oxopropanenitrile 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: 98.0%

: 4630-82-4
methyl cyclohexylcarboxylate

: 75-05-8,26809-02-9
acetonitrile

: 62455-70-3
3-cyclohexyl-3-oxopropanenitrile

Guidance literature:: acetonitrile; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 0.5h; Inert atmosphere;

methyl cyclohexylcarboxylate; In tetrahydrofuran; at -78 ℃; for 2h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere;
DOI:10.1021/acs.joc.8b02655

Reference yield: 80.0%

: 372-09-8
cyanoacetic acid

: 2719-27-9
cyclohexanylcarbonyl chloride

: 62455-70-3
3-cyclohexyl-3-oxopropanenitrile

Guidance literature:: cyanoacetic acid; With [2,2]bipyridinyl; n-butyllithium; magnesium sulfate; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h; Inert atmosphere;

cyclohexanylcarbonyl chloride; In tetrahydrofuran; methanol; hexane; at -78 - 20 ℃; Inert atmosphere;

With hydrogenchloride; In tetrahydrofuran; methanol; hexane; water;
DOI:10.1016/j.tetlet.2011.03.009

Reference yield: 78.0%

: 3289-28-9
ethyl cyclohexanecarboxylate

: 75-05-8,26809-02-9
acetonitrile

: 62455-70-3
3-cyclohexyl-3-oxopropanenitrile

Guidance literature:: acetonitrile; With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 ℃; for 1h; Inert atmosphere;

ethyl cyclohexanecarboxylate; In tetrahydrofuran; at -78 - 20 ℃; for 1h; Inert atmosphere;