benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Base Information

• Chemical Name: benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• CAS No.: 53628-26-5
• Molecular Formula: C16H18N2O4S
• Molecular Weight: 334.3901
• NSC Number: 126846
• Mol file: 53628-26-5.mol

Synonyms:53628-26-5;NSC126846;SCHEMBL11179418;NSC-126846

Chemical Property of benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Chemical Property:

• Vapor Pressure: 4.46E-13mmHg at 25°C
• Boiling Point: 571.6°Cat760mmHg
• Flash Point: 299.5°C
• Density: 1.37g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 334.09872823
• Heavy Atom Count: 23
• Complexity: 504

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(N2C(S1)C(C2=O)NC=O)C(=O)OCC3=CC=CC=C3)C
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC=O)C(=O)OCC3=CC=CC=C3)C

Technology Process of benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

There total 2 articles about benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 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:

formic acid (64-18-6) + benzyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (3956-31-8,49626-54-2,64519-71-7) → 6β-formylamino-penicillanic acid benzyl ester (53628-26-5)

Guidance literature:

With dicyclohexyl-carbodiimide; In ethyl acetate;

Reference yield:

6β-formylamino-penicillanic acid (64527-04-4) + benzyl bromide (100-39-0) → 6β-formylamino-penicillanic acid benzyl ester (53628-26-5)

Guidance literature:

In N,N-dimethyl-formamide;

Reference yield:

6β-formylamino-penicillanic acid benzyl ester (53628-26-5) + phosgene (75-44-5) → 6α-isocyanopenicillanate (65058-78-8)

Guidance literature:

With 4-methyl-morpholine; In ice-water; dichloromethane; ethyl acetate; petrol;

upstream raw materials:

formic acid

benzyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

6β-formylamino-penicillanic acid

benzyl bromide

Downstream raw materials:

6β-isocyano-penicillanic acid benzyl ester

6α-isocyano-penicillanic acid benzyl ester

6α-isocyanopenicillanate

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