Tert-butyl 2-cyano-2-(5-nitropyridin-2-YL)acetate

Base Information

Chemical Name:Tert-butyl 2-cyano-2-(5-nitropyridin-2-YL)acetate
CAS No.:914223-27-1
Molecular Formula:C12H13N3O4
Molecular Weight:263.253
Hs Code.:2933399090
DSSTox Substance ID:DTXSID70559595
Mol file:914223-27-1.mol

Synonyms:TERT-BUTYL 2-CYANO-2-(5-NITROPYRIDIN-2-YL)ACETATE;914223-27-1;TERT-BUTYL CYANO(5-NITROPYRIDIN-2-YL)ACETATE;tert-Butyl2-cyano-2-(5-nitropyridin-2-yl)acetate;SCHEMBL796491;DTXSID70559595;BQWLVUZTOGLWIG-UHFFFAOYSA-N;AKOS015951316;AB49404;EN300-128855;A860460;Z1618096356

Suppliers and Price of Tert-butyl 2-cyano-2-(5-nitropyridin-2-YL)acetate

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

Labseeker
tert-butyl2-cyano-2-(5-nitropyridin-2-yl)acetate 95
10g
$ 1833.00

Chemenu
tert-butyl2-cyano-2-(5-nitropyridin-2-yl)acetate 95%
1g
$ 282.00

Alichem
tert-Butyl2-cyano-2-(5-nitropyridin-2-yl)acetate
1g
$ 400.00

Total 10 raw suppliers

Chemical Property of Tert-butyl 2-cyano-2-(5-nitropyridin-2-YL)acetate

Chemical Property:

Boiling Point:401.8±45.0 °C(Predicted)
PKA:6.40±0.29(Predicted)
PSA：108.80000
Density:1.268±0.06 g/cm3(Predicted)
LogP:2.46188
Storage Temp.:2-8°C
XLogP3:1.5
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:263.09060590
Heavy Atom Count:19
Complexity:401

Purity/Quality:

97% ^*data from raw suppliers

tert-butyl2-cyano-2-(5-nitropyridin-2-yl)acetate 95 ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)(C)OC(=O)C(C#N)C1=NC=C(C=C1)[N+](=O)[O-]

Technology Process of Tert-butyl 2-cyano-2-(5-nitropyridin-2-YL)acetate

There total 3 articles about Tert-butyl 2-cyano-2-(5-nitropyridin-2-YL)acetate 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: 45.5%

: 4548-45-2
2-chloro-5-nitropyridine

: 1116-98-9
cyanoacetic acid tert-butyl ester

: 914223-27-1
tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate

Guidance literature:: With potassium carbonate; In tetrahydrofuran; at 70 ℃;

Reference yield:

: 5418-51-9
5-nitro-2-hydroxypyridine

: 914223-27-1
tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate

Guidance literature:: Multi-step reaction with 2 steps

1: 66 percent / POCl₃; PCl₅ / 3 h / 110 °C

2: K₂CO₃ / tetrahydrofuran / 24 h / Heating

With phosphorus pentachloride; potassium carbonate; trichlorophosphate; In tetrahydrofuran;
DOI:10.1023/A:1020629619982

Reference yield:

: 4214-76-0,67476-67-9
5-nitro-pyridin-2-ylamine

: 914223-27-1
tert-butyl 2-cyano-2-(5-nitropyridin-2-yl)acetate

Guidance literature:: Multi-step reaction with 3 steps

1: 77 percent / aq. H₂SO₄; NaNO₂ / 0 - 20 °C

2: 66 percent / POCl₃; PCl₅ / 3 h / 110 °C

3: K₂CO₃ / tetrahydrofuran / 24 h / Heating

With phosphorus pentachloride; sulfuric acid; potassium carbonate; sodium nitrite; trichlorophosphate; In tetrahydrofuran;
DOI:10.1023/A:1020629619982