(2R,6R,7R)-Benzhydryl 7-(4-methylbenzamido)-3-methylene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

Base Information

• Chemical Name: (2R,6R,7R)-Benzhydryl 7-(4-methylbenzamido)-3-methylene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
• CAS No.: 68313-81-5
• Molecular Formula: C29H26N2O5
• Molecular Weight: 482.536
• DSSTox Substance ID: DTXSID30574880
• Nikkaji Number: J24.505D
• Wikidata: Q72490491
• Mol file: 68313-81-5.mol

Synonyms:68313-81-5;(2R,6R,7R)-Benzhydryl 7-(4-methylbenzamido)-3-methylene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate;Benzhydryl (2R,6R,7R)-7-[(4-methylbenzoyl)amino]-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate;DTXSID30574880;AKOS016006118;(2r,6r,7r)-3-methylene-7-[(4-methylbenzoyl)amino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylic acid diphenylmethyl ester;(2R,6R,7R)-Benzhydryl7-(4-methylbenzamido)-3-methylene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate;Diphenylmethyl (2R,6R,7R)-7-(4-methylbenzamido)-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

Chemical Property of (2R,6R,7R)-Benzhydryl 7-(4-methylbenzamido)-3-methylene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

Chemical Property:

• PSA: 84.94000
• Density: 1.32
• LogP: 3.87830
• Storage Temp.: 2-8°C
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 482.18417193
• Heavy Atom Count: 36
• Complexity: 821

Purity/Quality:

98% ^*data from raw suppliers

(2R,6R,7R)-Benzhydryl 7-(4-methylbenzamido)-3-methylene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)NC2C3N(C2=O)C(C(=C)CO3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)N[C@@H]2[C@@H]3N(C2=O)[C@H](C(=C)CO3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5

Technology Process of (2R,6R,7R)-Benzhydryl 7-(4-methylbenzamido)-3-methylene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

There total 7 articles about (2R,6R,7R)-Benzhydryl 7-(4-methylbenzamido)-3-methylene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-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: 38.2%

C29H26N2O4 (67978-05-6) → diphenylmethyl (2R,6R,7R)-3-methylene-7-[(4-methylbenzoyl)amino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate (68313-81-5)

Guidance literature:

C₂₉H₂₆N₂O₄; With chlorine; sodium hydrogencarbonate; In water; ethyl acetate; at 20 - 25 ℃;

With sodium iodide; In tetrahydrofuran; at 25 ℃; Further stages;

DOI:10.1016/j.cclet.2012.01.014

Reference yield:

C29H26N2O5 → diphenylmethyl (2R,6R,7R)-3-methylene-7-[(4-methylbenzoyl)amino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate (68313-81-5)

Guidance literature:

With boron trifluoride dialkyl ether; In dichloromethane; at 10 - 15 ℃; for 3h; Solvent;

Reference yield:

6β-(4-toluamido)penicillanic acid (17028-66-9) → diphenylmethyl (2R,6R,7R)-3-methylene-7-[(4-methylbenzoyl)amino]-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate (68313-81-5)

Guidance literature:

Multi-step reaction with 5 steps

1.1: pyridine; methanesulfonyl chloride / -5 - 10 °C

2.1: sodium tungstate; dihydrogen peroxide / 0 °C

3.1: chloro-trimethyl-silane; triethylamine / 10 °C

4.1: triphenylphosphine / ethyl acetate / 78 °C

5.1: chlorine; sodium hydrogencarbonate / water; ethyl acetate / 20 - 25 °C

5.2: 25 °C

With pyridine; sodium tungstate; chloro-trimethyl-silane; dihydrogen peroxide; chlorine; sodium hydrogencarbonate; methanesulfonyl chloride; triethylamine; triphenylphosphine; In water; ethyl acetate;

DOI:10.1016/j.cclet.2012.01.014

upstream raw materials:

6β-(4-toluamido)penicillanic acid

C₂₉H₂₈N₂O₅S

C₂₉H₂₆N₂O₄

1,1-Diphenylmethanol

Downstream raw materials:

(6R,7R)-benzhydryl (7-(2-difluoromethylthio)acetamido)-3-(chloromethyl)-7-methoxy-8-oxo-5-oxa-1-aza-bicyclo[4,2,0]oct-2-ene-2-carboxylate

C₃₀H₂₆Cl₂N₂O₆S

C₃₀H₂₅Cl₃N₂O₆S

C₃₀H₂₈F₂N₃O₆S⁽¹⁺⁾*I^(1-)

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