7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride

Base Information

• Chemical Name: 7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride
• CAS No.: 113479-65-5
• Molecular Formula: C₁₆H₁₇ClN₂O₄S*ClH
• Molecular Weight: 405.302
• European Community (EC) Number: 601-254-0
• DSSTox Substance ID: DTXSID70554722
• Mol file: 113479-65-5.mol

Synonyms:113479-65-5;(6R,7R)-4-Methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride;7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride;7-Amino-3 chloromethyl-3-cephem-4-carboxylic Acid p-Methoxybenzyl Ester Hydrochloride;(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride;7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester, HCl;MFCD00191255;LYIIGHOYDRRHAJ-XRZFDKQNSA-N;EC 601-254-0;(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride;C16H18Cl2N2O4S;SCHEMBL3108183;DTXSID70554722;AKOS007930461;CS-W018897;GS-3595;7-Amino-3-chloromethyl-3-cephem-4-carboxylic acidp-methoxybenzyl ester hydrochloride;(6R,7R)-7-Amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (4-methoxyphenyl)methyl ester hydrochloride;4-Methoxybenzyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate hydrochloride (1:1);J-002968;7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester HCl;4-methoxybenzyl 7 beta-amino-3-chloromethyl-ceph-3-em-4-carboxylate hydrochloride;4-methoxybenzyl 7beta-amino-3-chloromethyl-3-cephem-4-carboxylate hydrochloride;7-AMINO-3-CHLOROMETHYL-3-CEPHEM-4-CARBOXYLIC ACID P-METHOXYBENZYL ESTER,HCL;7-AMINO-3-CHLOROMETHYL-3-CEPHEM-4-CARBOXYLICACIDP-METHOXYBENZYLESTER,HYDROCHLORIDE;(4-Methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate--hydrogen chloride (1/1);(6R,7R)-4-METHOXYBENZYL 7-AMINO-3-(CHLOROMETHYL)-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE HCL;(6R,7R)-4-Methoxybenzyl7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylatehydrochloride;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl ester, monohydrochloride, (6R,7R)- (9CI)

Chemical Property of 7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride

Chemical Property:

• Appearance/Colour: Pale yellow solid
• Vapor Pressure: 1E-14mmHg at 25°C
• Melting Point: 155-157 °C
• Boiling Point: 601.1°C at 760 mmHg
• Flash Point: 317.4°C
• PSA: 107.16000
• LogP: 2.91390
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 404.0364336
• Heavy Atom Count: 25
• Complexity: 548

Purity/Quality:

99% ^*data from raw suppliers

7-Amino-3chloromethyl-3-cephem-4-carboxylicAcidp-MethoxybenzylEsterHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CSC3N2C(=O)C3N)CCl.Cl
• Isomeric SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3N)CCl.Cl
• Uses: Cefazolin intermediate as antibacterials.

Technology Process of 7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride

There total 2 articles about 7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride 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:

p-methoxybenzyl 7β-(2-phenylacetamido)-3-chloromethyl-3-cephem-4-carboxylate (104146-10-3) → (6R,7R)-4-methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride (113479-65-5,115369-44-3)

Guidance literature:

With pyridine; phosphorus pentachloride; In methanol; dichloromethane; at -30 - 5 ℃; for 4h;

Reference yield:

p-methoxybenzyl 7β-phenylacetamido-3-chloromethylcephalosporinate (104146-10-3) → (6R,7R)-4-methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride (113479-65-5,115369-44-3)

Guidance literature:

DOI:10.1016/S0040-4039(00)96197-5

Reference yield: 97.0%

di-tert-butyl dicarbonate (24424-99-5) + (6R,7R)-4-methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride (113479-65-5,115369-44-3) → C21H25ClN2O6S

Guidance literature:

(6R,7R)-4-methoxybenzyl 7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride; With N-benzyl-N,N,N-triethylammonium chloride; sodium hydroxide; In 1,4-dioxane; methanol; water; pH=8 - 9;

di-tert-butyl dicarbonate; In 1,4-dioxane; methanol; water; at 35 ℃; for 5h; Solvent; Reagent/catalyst; Temperature;

upstream raw materials:

p-methoxybenzyl 7β-phenylacetamido-3-chloromethylcephalosporinate

p-methoxybenzyl 7β-(2-phenylacetamido)-3-chloromethyl-3-cephem-4-carboxylate

Downstream raw materials:

C₁₇H₁₇ClN₂O₅S₂

(5S,7R)-7-Amino-3-chloromethyl-7-methoxy-5,8-dioxo-5λ⁴-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4-methoxy-benzyl ester

(5S,7S)-7-Amino-3-chloromethyl-7-methoxy-5,8-dioxo-5λ⁴-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4-methoxy-benzyl ester

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