4-Desmethoxy-4-chloro Omeprazole Sulfide

Base Information

• Chemical Name: 4-Desmethoxy-4-chloro Omeprazole Sulfide
• CAS No.: 220757-74-4
• Molecular Formula: C16H16ClN3OS
• Molecular Weight: 333.842
• DSSTox Substance ID: DTXSID70430895
• Wikidata: Q82244634
• Mol file: 220757-74-4.mol

Synonyms:4-Desmethoxy-4-chloro Omeprazole Sulfide;220757-74-4;2-[(4-chloro-3,5-dimethylpyridin-2-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole;2-(((4-Chloro-3,5-dimethylpyridin-2-yl)methyl)thio)-6-methoxy-1H-benzo[d]imidazole;5-Methoxy-2-[[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulphanyl]-1H-benzimidazole;SCHEMBL1717500;DTXSID70430895;AKOS030241795;CS-0166415;FT-0666057;F82867;J-014470;2-{[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]thio}-5-methoxy-1H-benzimidazole;2-{[(4-Chloro-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-6-methoxy-1H-benzimidazole;5-Methoxy-2-[[(4-chloro-3,5-dimethylpyridin-2-yl) methyl]sulphanyl]-1H-benzimidazole;5-methoxy-2-{[(4-chloro-3,5-dimethyl-2-pyridyl)methyl]thio}-1H-benzimidazole;2-(((4-chloro-3,5-dimethylpyridin-2-yl)methyl)thio)-5-methoxy-1H-benzo[d]imidazole? (Omeprazole Impurity

Chemical Property of 4-Desmethoxy-4-chloro Omeprazole Sulfide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 67-71°C
• Boiling Point: 535.987oC at 760 mmHg
• PKA: 9.80±0.10(Predicted)
• Flash Point: 277.955oC
• PSA: 76.10000
• Density: 1.365g/cm3
• LogP: 4.52900
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 333.0702610
• Heavy Atom Count: 22
• Complexity: 375

Purity/Quality:

98%Min ^*data from raw suppliers

4-Desmethoxy-4-chloro Omeprazole Sulfide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CN=C(C(=C1Cl)C)CSC2=NC3=C(N2)C=C(C=C3)OC
• Uses: Impurity G from the synthesis of Omeprazole.

Technology Process of 4-Desmethoxy-4-chloro Omeprazole Sulfide

There total 6 articles about 4-Desmethoxy-4-chloro Omeprazole Sulfide 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: 99.2%

2-methoxymercaptobenzimidazole + 4-chloro-2-(chloromethyl)-3,5-dimethylpyridine hydrochloride → 5-methoxy-2-{[(4-chloro-3,5-dimethyl-pyridin-2-yl)methyl]thio}-1H-benzimidazole (220757-74-4)

Guidance literature:

With sodium hydroxide; In methanol; water;

Reference yield: 92.0%

2-benzenesulfonyl-4-chlori-3,5-dimethylpyridine (233610-72-5) + 2-methylthio-5-methoxy-1H-benzimidazole (91168-31-9) → 5-methoxy-2-{[(4-chloro-3,5-dimethyl-pyridin-2-yl)methyl]thio}-1H-benzimidazole (220757-74-4)

Guidance literature:

2-methylthio-5-methoxy-1H-benzimidazole; With 1,4-diaza-bicyclo[2.2.2]octane; n-butyllithium; In tetrahydrofuran; at 0 - 5 ℃; for 1h;

2-benzenesulfonyl-4-chlori-3,5-dimethylpyridine; In tetrahydrofuran; at -40 ℃; for 1h;

Reference yield: 92.0%

→ 5-methoxy-2-{[(4-chloro-3,5-dimethyl-pyridin-2-yl)methyl]thio}-1H-benzimidazole (220757-74-4)

Guidance literature:

upstream raw materials:

2-benzenesulfonyl-4-chlori-3,5-dimethylpyridine

2-methylthio-5-methoxy-1H-benzimidazole

2-chloromethyl-4-chloro-3,5-dimethylpyridine

2-Mercapto-5-methoxybenzimidazole

Downstream raw materials:

omeprazole sulfide