2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate

Base Information

• Chemical Name: 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate
• CAS No.: 67855-52-1
• Molecular Formula: C17H19N5O8S
• Molecular Weight: 453.4265
• DSSTox Substance ID: DTXSID10218093
• Wikidata: Q76155042

Synonyms:BRN 5398148;2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate;67855-52-1;5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-(((5-ethyl-2-nitro-1H-imidazol-1-yl)acetyl)amino)-8-oxo-, (6R-trans)-;C17H19N5O8S;DTXSID10218093;C17-H19-N5-O8-S;LS-150063

Chemical Property of 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.72g/cm³
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 453.09543375
• Heavy Atom Count: 31
• Complexity: 843

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CN=C(N1CC(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O)[N+](=O)[O-]
• Isomeric SMILES: CCC1=CN=C(N1CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)O)[N+](=O)[O-]

Technology Process of 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, acetate

There total 1 articles about 2-Thia-6-azabicyclo(4.2.0)oct-4-ene-5-carboxylic acid, 8-((5-ethyl-2-nitro-1-imidazolyl)acetamido)-4-hydroxymethyl-7-oxo-, 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:

(5-ethyl-2-nitro-imidazol-1-yl)-acetic acid (23571-52-0) + 7-Aminocephalosporanic acid t-butyl ester (6187-87-7) → (6R)-3-acetoxymethyl-7t-[2-(5-ethyl-2-nitro-imidazol-1-yl)-acetylamino]-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (67855-52-1)

Guidance literature:

Multistep reaction; (i) DCC, THF, (ii) CF₃CO₂H;

upstream raw materials:

(5-ethyl-2-nitro-imidazol-1-yl)-acetic acid

7-Aminocephalosporanic acid t-butyl ester

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