3-(Acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Base Information

• Chemical Name: 3-(Acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• CAS No.: 58684-54-1
• Molecular Formula: C14H15 Cl N2 O7 S
• Molecular Weight: 390.801
• Nikkaji Number: J297.004J
• Mol file: 58684-54-1.mol

Synonyms:3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Property of 3-(Acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 2.19E-24mmHg at 25°C
• Boiling Point: 746.5°Cat760mmHg
• PKA: 2.67±0.50(Predicted)
• Flash Point: 405.3°C
• PSA: 155.38000
• Density: 1.6g/cm³
• LogP: -0.18510
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 390.0288497
• Heavy Atom Count: 25
• Complexity: 678

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC(=O)CCl)SC1)C(=O)O
• Isomeric SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC(=O)CCl)SC1)C(=O)O

Technology Process of 3-(Acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

There total 2 articles about 3-(Acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 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:

4-methyleneoxetan-2-one (674-82-8,2130-41-8) + 7-Aminocephalosporanic acid (957-68-6) → 7-(γ-chloroacetoacetamido)cephalosporanic acid (58684-54-1)

Guidance literature:

With chlorine; triethylamine;

DOI:10.7164/antibiotics.31.1252

Reference yield:

→ (6R)-3-acetoxymethyl-7t-(4-chloro-3-oxo-butyrylamino)-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (58684-54-1)

Guidance literature:

Diketen, Cl2, entspr. Amin;

Reference yield:

7-(γ-chloroacetoacetamido)cephalosporanic acid (58684-54-1) + thiourea (17356-08-0) → (6R)-3-acetoxymethyl-7t-[2-(2-amino-thiazol-4-yl)-acetylamino]-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid (58233-18-4)

Guidance literature:

With sodium hydrogencarbonate; In tetrahydrofuran;

DOI:10.7164/antibiotics.31.1262

upstream raw materials:

4-methyleneoxetan-2-one

7-Aminocephalosporanic acid

Downstream raw materials:

(6R)-3-acetoxymethyl-7t-[2-(2-amino-thiazol-4-yl)-acetylamino]-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7t-[2-(2-amino-thiazol-4-yl)-acetylamino]-3-hydroxymethyl-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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