(6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

Base Information

• Chemical Name: (6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
• CAS No.: 64753-81-7
• Molecular Formula: C15H14 Cl N3 O4 S
• Molecular Weight: 367.813
• European Community (EC) Number: 265-216-1
• DSSTox Substance ID: DTXSID001107069
• Nikkaji Number: J332.452D
• ChEMBL ID: CHEMBL8867
• Mol file: 64753-81-7.mol

Synonyms:64753-81-7;EINECS 265-216-1;(6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid;Cefaclor (anhydrous);Lilly 99638;Keclor;C15-H14-Cl-N3-O4-S;CHEMBL8867;Lopac0_000257;SCHEMBL8626208;7-(D-2-amino-2-phenylacetamido)-3-chloro-3-cephem-4-carboxylic acid;DTXSID001107069;HMS3260D16;5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((aminophenylacetyl)amino)-3-chloro-8-oxo-, (6R-(6-alpha,7-beta(R*)))-;Tox21_500257;AKOS015962271;CCG-204352;LP00257;SDCCGSBI-0050245.P002;NCGC00093716-01;NCGC00093716-02;NCGC00093716-03;NCGC00093716-04;NCGC00260942-01;AC-16012;LS-149966;EU-0100257;C 6895;SR-01000075775;SR-01000075775-1;7beta-(alpha-phenyl-glycinamido)-3-chloro-3-cephem-4-carboxylic acid;(6R,6beta)-7alpha-[[(Amino)phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((aminophenylacetyl)amino)-3-chloro-8-oxo-, (6R-(6alpha,7beta(R*)))-;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-chloro-8-oxo-, [6R-(6alpha,7beta)]-

Chemical Property of (6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

Chemical Property:

• Boiling Point: 713.4±60.0 °C(Predicted)
• PKA: 1.95±0.50(Predicted)
• PSA: 141.52000
• Density: 1.62±0.1 g/cm3(Predicted)
• LogP: 2.09980
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 367.0393548
• Heavy Atom Count: 24
• Complexity: 606

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl
• Isomeric SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl

Technology Process of (6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

There total 7 articles about (6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-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:

C24H30ClN3O6SSi → cefaclor (53994-73-3,64753-81-7,108260-05-5,108341-26-0,143059-69-2,70356-03-5)

Guidance literature:

With hydrogenchloride; In water; at 10 ℃; for 0.5h; pH=0.5; Temperature; pH-value;

Reference yield:

p-nitrobenzyl (6R,7R,4'R)-7-(2',2'-dimethyl-5-oxo-4'-phenyl-imidazolidin-1'-yl)-3-chloro-8-oxo-5-thia-1-azabicyclo[4,2,0]oct-2-ene-2-carboxylate → cefaclor (53994-73-3,64753-81-7,108260-05-5,108341-26-0,143059-69-2,70356-03-5)

Guidance literature:

With trifluoroacetic acid; In methoxybenzene;

Reference yield:

(6R)-7t-((R)-2-amino-2-phenyl-acetylamino)-3-chloro-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4-nitro-benzyl ester; toluene-4-sulfonate (53994-76-6) → cefaclor (53994-73-3,64753-81-7,108260-05-5,108341-26-0,143059-69-2,70356-03-5)

Guidance literature:

With hydrogenchloride; zinc; In N,N-dimethyl-formamide;

DOI:10.1021/jm00238a017

upstream raw materials:

(6R)-7t-((R)-2-amino-2-phenyl-acetylamino)-3-chloro-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4-nitro-benzyl ester; toluene-4-sulfonate

(R)-phenylglycine amide

(6R,7R)-1-aza-3-chloro-7-amino-8-oxo-5-thiabicyclo<4.2.0>oct-2-ene-2-carboxylic acid

(R)-Phenylglycine methyl ester

Downstream raw materials:

2-hydroxy-3-phenylpyrazine

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