alpha-[2-(4-Chlorophenyl)hydrazinylidene]-5-(1,1-dimethylethyl)-beta-oxo-3-isoxazolepropanenitrile

Base Information

Chemical Name:alpha-[2-(4-Chlorophenyl)hydrazinylidene]-5-(1,1-dimethylethyl)-beta-oxo-3-isoxazolepropanenitrile
CAS No.:263707-17-1
Molecular Formula:C₁₆H₁₅ClN₄O₂
Molecular Weight:330.774
Hs Code.:
DSSTox Substance ID:DTXSID301120652

Synonyms:DTXSID301120652;263707-17-1;alpha-[2-(4-Chlorophenyl)hydrazinylidene]-5-(1,1-dimethylethyl)-beta-oxo-3-isoxazolepropanenitrile

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Supply Marketing:

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

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Chemical Property of alpha-[2-(4-Chlorophenyl)hydrazinylidene]-5-(1,1-dimethylethyl)-beta-oxo-3-isoxazolepropanenitrile

Chemical Property:

XLogP3:5.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:330.0883534
Heavy Atom Count:23
Complexity:512

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(C)(C)C1=CC(=NO1)C(=O)C(=NNC2=CC=C(C=C2)Cl)C#N

Technology Process of alpha-[2-(4-Chlorophenyl)hydrazinylidene]-5-(1,1-dimethylethyl)-beta-oxo-3-isoxazolepropanenitrile

There total 4 articles about alpha-[2-(4-Chlorophenyl)hydrazinylidene]-5-(1,1-dimethylethyl)-beta-oxo-3-isoxazolepropanenitrile 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:

: 1423915-00-7
3-(5-tert-butylisoxazol-3-yl)-3-oxo-propionitrile

: 106-47-8
4-chloro-aniline

: 263707-17-1
3-(5-tert-butyl-isoxazol-3-yl)-2-[(4-chlorophenyl)-hydrazono]-3-oxo-propionitrile

Guidance literature:: 4-chloro-aniline; With hydrogenchloride; sodium nitrite; In water; at -5 ℃;

3-(5-tert-butylisoxazol-3-yl)-3-oxo-propionitrile; With sodium acetate; In ethanol; water; at 0 ℃; for 0.0833333h;
DOI:10.1016/j.tetlet.2013.01.024

Reference yield:

: 91252-54-9
5-tert-butylisoxazole-3-carboxylic acid ethyl ester

: 263707-17-1
3-(5-tert-butyl-isoxazol-3-yl)-2-[(4-chlorophenyl)-hydrazono]-3-oxo-propionitrile

Guidance literature:: Multi-step reaction with 3 steps

1.1: methyllithium / tetrahydrofuran / 1 h / -78 °C

2.1: tetrabutyl ammonium fluoride / tetrahydrofuran; acetonitrile / 0.5 h / 20 °C

3.1: hydrogenchloride; sodium nitrite / water / -5 °C

3.2: 0.08 h / 0 °C

With hydrogenchloride; tetrabutyl ammonium fluoride; methyllithium; sodium nitrite; In tetrahydrofuran; water; acetonitrile;
DOI:10.1016/j.tetlet.2013.01.024

Reference yield:

: 75-97-8
3,3-dimethyl-butan-2-one

: 263707-17-1
3-(5-tert-butyl-isoxazol-3-yl)-2-[(4-chlorophenyl)-hydrazono]-3-oxo-propionitrile

Guidance literature:: Multi-step reaction with 5 steps

1.1: sodium hydride / tetrahydrofuran / 0.5 h / 0 - 20 °C

1.2: 0 - 20 °C

2.1: tetrahydrofuran; ethanol / 4 h / 75 °C

3.1: methyllithium / tetrahydrofuran / 1 h / -78 °C

4.1: tetrabutyl ammonium fluoride / tetrahydrofuran; acetonitrile / 0.5 h / 20 °C

5.1: hydrogenchloride; sodium nitrite / water / -5 °C

5.2: 0.08 h / 0 °C

With hydrogenchloride; tetrabutyl ammonium fluoride; methyllithium; sodium hydride; sodium nitrite; In tetrahydrofuran; ethanol; water; acetonitrile;
DOI:10.1016/j.tetlet.2013.01.024