benzhydryl (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Base Information

• Chemical Name: benzhydryl (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• CAS No.: 70035-75-5
• Molecular Formula: C26H25BrN6O5S2
• Molecular Weight: 645.558
• Nikkaji Number: J86.488I
• Mol file: 70035-75-5.mol

Synonyms:SCHEMBL5914455

Chemical Property of benzhydryl (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Chemical Property:

• Refractive Index: 1.726
• PSA: 179.14000
• Density: 1.62
• LogP: 2.98680
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 11
• Exact Mass: 644.05112
• Heavy Atom Count: 40
• Complexity: 977

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)CBr)OC)SC2)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5
• Isomeric SMILES: CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CBr)OC)SC2)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5

Technology Process of benzhydryl (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

There total 7 articles about benzhydryl (6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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:

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate (56610-72-1) + 2-Bromoacetyl bromide (598-21-0) → 7-bromoacetamide-7-methoxy-3-(1-methyl-1H-5-tetrazolyl)thiomethyl-3-cephem-4-carboxylic acid diphenyl methyl ester (70035-75-5)

Guidance literature:

diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ³-cephem-4-carboxylate; 2-Bromoacetyl bromide; With pyridine; In dichloromethane; at -30 - -20 ℃; for 1h;

With N-Bromosuccinimide; In methanol; dichloromethane; at 0 - 5 ℃; for 1h;

Reference yield:

methanol (67-56-1) + C26H25BrN6O4S3 (934703-42-1) → 7-bromoacetamide-7-methoxy-3-(1-methyl-1H-5-tetrazolyl)thiomethyl-3-cephem-4-carboxylic acid diphenyl methyl ester (70035-75-5)

Guidance literature:

methanol; C₂₆H₂₅BrN₆O₄S₃; With bromine; In dichloromethane; at 0 - 5 ℃; for 2h;

With sodium thiosulfate; In dichloromethane; water;

In methanol; at 20 ℃; for 0.5h; Purification / work up;

Reference yield:

methanol (67-56-1) + (6R-cis)-7-amino-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-7-(methylthio)-8-oxo-5-thia-1-azabicyclo<4.2.0>oct-2-ene-2-carboxylic acid diphenylmethyl ester (67366-04-5) + diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ3-cephem-4-carboxylate (56610-72-1) + 2-Bromoacetyl bromide (598-21-0) → 7-bromoacetamide-7-methoxy-3-(1-methyl-1H-5-tetrazolyl)thiomethyl-3-cephem-4-carboxylic acid diphenyl methyl ester (70035-75-5)

Guidance literature:

(6R-cis)-7-amino-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-7-(methylthio)-8-oxo-5-thia-1-azabicyclo<4.2.0>oct-2-ene-2-carboxylic acid diphenylmethyl ester; diphenylmethyl (6R,7S)-7-amino-7-methoxy-3-<<(1-methyl-1H-tetrazol-5-yl)thio>methyl>-Δ³-cephem-4-carboxylate; 2-Bromoacetyl bromide; With pyridine; In dichloromethane; at -30 - -20 ℃; for 1h;

In dichloromethane; water; at 0 - 5 ℃;

methanol; With N-Bromosuccinimide; sodium thiosulfate; more than 3 stages; Purification / work up;

upstream raw materials:

(S)-7-[(Z)-2-Chloro-3-phenyl-prop-2-en-(E)-ylideneamino]-7-methoxy-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

2-Bromoacetyl bromide

(R)-7-Amino-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

(R)-3-(1-Methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-7-[2,2,3-trichloro-3-phenyl-prop-(E)-ylideneamino]-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

Downstream raw materials:

7β-bromoacetamido-7α-methoxy-3-(1-methyltetrazol-5-yl)thiomethyl-Δ³-cephem-4-carboxylic acid

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