Aspoxicillin

Base Information

• Chemical Name: Aspoxicillin
• CAS No.: 63358-49-6
• Molecular Formula: C₂₁H₂₇N₅O₇S
• Molecular Weight: 493.541
• European Community (EC) Number: 634-698-9
• UNII: 0745KNO26J
• DSSTox Substance ID: DTXSID6046921
• Nikkaji Number: J23.682I
• Wikidata: Q27114235
• NCI Thesaurus Code: C72706
• Metabolomics Workbench ID: 67861
• ChEMBL ID: CHEMBL1318150
• Mol file: 63358-49-6.mol

Synonyms:aspoxicillin;N(4)-methyl-D-asparaginylamoxicillin;TA 058;TA-058

Chemical Property of Aspoxicillin

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 195-198° (dec)
• Refractive Index: 1.672
• Boiling Point: 985.1 °C at 760 mmHg
• PKA: 2.44±0.50(Predicted)
• Flash Point: 549.5 °C
• PSA: 215.87000
• Density: 1.51 g/cm³
• LogP: 0.35450
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Slightly, Sonicated), Methanol (Slightly)
• XLogP3: -3.4
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 493.16311939
• Heavy Atom Count: 34
• Complexity: 861

Purity/Quality:

99% ^*data from raw suppliers

Aspoxicillin(~80%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C(CC(=O)NC)N)C(=O)O)C
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)[C@@H](CC(=O)NC)N)C(=O)O)C
• Description: Aspoxicillin is an injectable, amino acid-type penicillin highly active against Gram-positive and Gram-negative bacteria, including the β-lactamase producing Bacillus frugilis. It is reportedly effective in the treatment of peritonitis, pneumonia and bronchitis.
• Uses: Aspoxicillin is a broad-spectrum antibiotic.
• Therapeutic Function: Antibiotic

Technology Process of Aspoxicillin

There total 3 articles about Aspoxicillin 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:

→ 6β-[(R)-2-(4-hydroxy-phenyl)-2-(N4-methyl-D-asparaginylamino)-acetylamino]-penicillanic acid (63329-59-9,63358-49-6,63358-51-0,76648-07-2)

Guidance literature:

N-o-Nitrosulfonylphenyl-geschuetzten Verb. 3-5, Thiobenzamid;

Reference yield:

→ 6-[2-(2-Amino-3-methylcarbamoyl-propionylamino)-2-(4-hydroxy-phenyl)-acetylamino]-3,3-dimethyl-7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid (63329-59-9,63358-49-6,63358-51-0,76648-07-2)

Guidance literature:

entspr. N-geschuetzten Amin (1-3), Thiobenzamid;

Reference yield:

→ 6β-[(R)-2-(4-hydroxy-phenyl)-2-(N4-methyl-L-asparaginylamino)-acetylamino]-penicillanic acid (63329-59-9,63358-49-6,63358-51-0,76648-07-2)

Guidance literature:

entspr. N-o-Nitrosulfenylgeschuetzten Verb., Thiobenzamid;