Ethyl ester, oxime

Base Information

• Chemical Name: Ethyl ester, oxime
• CAS No.: 82585-59-9
• Molecular Formula: C16H18 N6 O5
• Molecular Weight: 374.3513
• NSC Number: 330769
• DSSTox Substance ID: DTXSID30421567

Synonyms:ethyl ester, oxime;82585-59-9;DTXSID30421567;NSC330769;NSC-330769;Carbamic acid,6-amino-5-nitro-4-[(2-phenyl-2- oxoethyl)amino]pyridin-2-yl;ethyl N-[6-amino-4-[[(2E)-2-hydroxyimino-2-phenyl-ethyl]amino]-5-nitro-2-pyridyl]carbamate

Chemical Property of Ethyl ester, oxime

Chemical Property:

• Vapor Pressure: 7.17E-16mmHg at 25°C
• Boiling Point: 612.8°Cat760mmHg
• Flash Point: 324.4°C
• Density: 1.47g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 374.13386770
• Heavy Atom Count: 27
• Complexity: 534

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)NC1=NC(=C(C(=C1)NCC(=NO)C2=CC=CC=C2)[N+](=O)[O-])N
• Isomeric SMILES: CCOC(=O)NC1=NC(=C(C(=C1)NC/C(=N/O)/C2=CC=CC=C2)[N+](=O)[O-])N

Technology Process of Ethyl ester, oxime

There total 1 articles about Ethyl ester, oxime 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: 52.0%

α-aminoacetophenone oxime (82585-31-7) + ethyl (6-amino-4-chloro-5-nitropyridin-2-yl)carbamate (6506-86-1) → (6-Amino-4-{2-[(Z)-hydroxyimino]-2-phenyl-ethylamino}-5-nitro-pyridin-2-yl)-carbamic acid ethyl ester (82585-59-9)

Guidance literature:

With triethylamine; In ethanol; at 75 ℃; for 8h;

DOI:10.1021/jm00351a008

Reference yield: 59.0%

(6-Amino-4-{2-[(Z)-hydroxyimino]-2-phenyl-ethylamino}-5-nitro-pyridin-2-yl)-carbamic acid ethyl ester (82585-59-9) → [6-Amino-5-nitro-4-(2-oxo-2-phenyl-ethylamino)-pyridin-2-yl]-carbamic acid ethyl ester (82585-75-9)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; at 60 ℃; for 2h;

DOI:10.1021/jm00351a008

Reference yield:

(6-Amino-4-{2-[(Z)-hydroxyimino]-2-phenyl-ethylamino}-5-nitro-pyridin-2-yl)-carbamic acid ethyl ester (82585-59-9) → ethyl (5-amino-1,2-dihydro-3-phenylpyrido<3,4-b>pyrazin-7-yl)carbamate (82585-91-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 59 percent / 1N aq. HCl / dioxane / 2 h / 60 °C

2: 89 percent / H₂ / Raney nickel / ethanol; dioxane / 6 h / 760 Torr / Heating

With hydrogenchloride; hydrogen; nickel; In 1,4-dioxane; ethanol;

DOI:10.1021/jm00351a008

upstream raw materials:

α-aminoacetophenone oxime

ethyl (6-amino-4-chloro-5-nitropyridin-2-yl)carbamate

Downstream raw materials:

[6-Amino-5-nitro-4-(2-oxo-2-phenyl-ethylamino)-pyridin-2-yl]-carbamic acid ethyl ester

ethyl (5-amino-1,2-dihydro-3-phenylpyrido<3,4-b>pyrazin-7-yl)carbamate

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