6beta-Bromopenicillanic acid 1,1-dioxide

Base Information

• Chemical Name: 6beta-Bromopenicillanic acid 1,1-dioxide
• CAS No.: 75527-87-6
• Molecular Formula: C8H10BrNO5S
• Molecular Weight: 312.141
• UNII: GCZ0SHH2N6
• Wikidata: Q27279039
• Mol file: 75527-87-6.mol

Synonyms:75527-87-6;6beta-Bromopenicillanic acid 1,1-dioxide;Brobactam S,S-Dioxide;BRL-28712;GCZ0SHH2N6;(2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-Bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide;4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, 4,4-dioxide, (2S,5R,6R)-;(2S,5R,6R)-6-Bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide;UNII-GCZ0SHH2N6;Sulbactam sodium specified impurity C [EP];SCHEMBL6421847;6-BROMOPENICILLANIC ACID SULFONE;76517-23-2;SULBACTAM SODIUM IMPURITY C [EP IMPURITY];6.BETA.-BROMOPENICILLANIC ACID 1,1-DIOXIDE;Q27279039;6-BROMOPENICILLANIC ACID SULFONE [USP IMPURITY]

Chemical Property of 6beta-Bromopenicillanic acid 1,1-dioxide

Chemical Property:

• Boiling Point: 596.9±50.0 °C(Predicted)
• PKA: 2.32±0.60(Predicted)
• PSA: 100.13000
• Density: 1.98±0.1 g/cm3(Predicted)
• LogP: 0.59710
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 310.94631
• Heavy Atom Count: 16
• Complexity: 479

Purity/Quality:

99%, ^*data from raw suppliers

Brobactam S,S-Dioxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(N2C(S1(=O)=O)C(C2=O)Br)C(=O)O)C
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1(=O)=O)[C@@H](C2=O)Br)C(=O)O)C
• Uses: Brobactam S,S-Dioxide is an impurity of the semi-synthetic β-lactamase inhibitor Sulbactam (S699185).

Technology Process of 6beta-Bromopenicillanic acid 1,1-dioxide

There total 3 articles about 6beta-Bromopenicillanic acid 1,1-dioxide 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:

6,6-dibromopenicillanic acid-1,1-dioxide (76646-91-8) → sulbactum (68373-14-8,1217600-46-8) + 6β-bromopenicillanic acid 1,1-dioxide (75527-87-6) + (2S,5R,6S)-6β-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,S,S-dioxide (75527-88-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; under 2250.2 - 3750.3 Torr; Product distribution; Ambient temperature; pH 7.0 - 8.0;

DOI:10.1007/BF00768391

Reference yield:

6β-bromopenicillanic acid sodium salt → 6β-bromopenicillanic acid 1,1-dioxide (75527-87-6)

Guidance literature:

With potassium permanganate; phosphoric acid; sodium hydrogensulfite; In water;

Reference yield:

6-bromopenicillanic acid (24138-28-1) → 6β-bromopenicillanic acid 1,1-dioxide (75527-87-6)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In hexane; chloroform; ethyl acetate;

upstream raw materials:

6,6-dibromopenicillanic acid-1,1-dioxide

6-bromopenicillanic acid

Downstream raw materials:

sulbactam

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