p-Nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate monohydrochloride

Base Information

• Chemical Name: p-Nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate monohydrochloride
• CAS No.: 52602-94-5
• Molecular Formula: C₁₅H₁₅N₃O₅S*ClH
• Molecular Weight: 385.828
• European Community (EC) Number: 258-035-4
• DSSTox Substance ID: DTXSID80200586
• Mol file: 52602-94-5.mol

Synonyms:EINECS 258-035-4;52602-94-5;p-Nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate monohydrochloride;P-nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate monohydrochloride;C15H15N3O5S.ClH;DTXSID80200586;C15-H15-N3-O5-S.Cl-H

Chemical Property of p-Nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate monohydrochloride

Chemical Property:

• Vapor Pressure: 5.9E-15mmHg at 25°C
• Boiling Point: 612.8°Cat760mmHg
• Flash Point: 324.4°C
• PSA: 143.75000
• Density: g/cm³
• LogP: 3.11780
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 385.0499195
• Heavy Atom Count: 25
• Complexity: 594

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(N2C(C(C2=O)N)SC1)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-].Cl
• Isomeric SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-].Cl

Technology Process of p-Nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate monohydrochloride

There total 4 articles about p-Nitrobenzyl (6R-trans)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate monohydrochloride 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:

→ p-Nitrobenzyl 7-amino-3-methyl-3-cephem-4-carboxylate, hydrochloride salt (52602-94-5) + phthalazin-1,4-dione (20116-64-7)

Guidance literature:

Reference yield:

2-methyl-but-2-ene (513-35-9) + tris(p-chlorophenyl)phosphite (5679-61-8) + 3-methyl-2-(4-nitro-benzyloxy-carbonyl)-8-oxo-7-phenoxyacetamido-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene (28974-31-4) → 4'-Nitrobenzyl 7-amino-3-methyl-3-cephem-4-carboxylate hydrochloride (52602-94-5)

Guidance literature:

With pyridine; chlorine; In dichloromethane; 2-methyl-propan-1-ol;

Reference yield:

triphenyl phosphite (101-02-0) + 3-Methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,p-nitrobenzyl ester (34104-27-3) → p-Nitrobenzyl 7-amino-3-methyl-3-cephem-4-carboxylate, hydrochloride salt (52602-94-5)

Guidance literature:

With pyridine; In dichloromethane; 2-methyl-propan-1-ol;

upstream raw materials:

2-methyl-but-2-ene

tris(p-chlorophenyl)phosphite

3-methyl-2-(4-nitro-benzyloxy-carbonyl)-8-oxo-7-phenoxyacetamido-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene

triphenyl phosphite

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