4-Desmethoxy-4-nitro Omeprazole Sulfide

Base Information

• Chemical Name: 4-Desmethoxy-4-nitro Omeprazole Sulfide
• CAS No.: 142885-91-4
• Molecular Formula: C16H16 N4 O3 S
• Molecular Weight: 344.394
• DSSTox Substance ID: DTXSID80466706
• Mol file: 142885-91-4.mol

Synonyms:4-Desmethoxy-4-nitro Omeprazole Sulfide;142885-91-4;2-[(3,5-dimethyl-4-nitropyridin-2-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole;2-(((3,5-Dimethyl-4-nitropyridin-2-yl)methyl)thio)-6-methoxy-1H-benzo[d]imidazole;SCHEMBL1717505;DTXSID80466706;PYVDAEPDIQMNEV-UHFFFAOYSA-N;AMY16050;AKOS030255506;5-methoxy-2-(((3,5-dimethyl-4-nitro-2-pyridinyl)methyl)thio)-1H-benzimidazole;FT-0666062;J-007713;5-Methoxy-2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylthio]-1H-benzimidazole

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

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.682
• Boiling Point: 588.004°C at 760 mmHg
• PKA: 9.49±0.10(Predicted)
• Flash Point: 309.414°C
• PSA: 121.92000
• Density: 1.406g/cm³
• LogP: 4.30700
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO, Methanol
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 344.09431156
• Heavy Atom Count: 24
• Complexity: 450

Purity/Quality:

99%, ^*data from raw suppliers

4-Desmethoxy-4-nitro 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(=C1[N+](=O)[O-])C)CSC2=NC3=C(N2)C=C(C=C3)OC
• Uses: Impurity F from the synthesis of Omeprazole.

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

There total 5 articles about 4-Desmethoxy-4-nitro 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: 82.0%

2-chloromethyl-3,5-dimethyl-4-nitro-pyridine hydrochloride + 2-Mercapto-5-methoxybenzimidazole (37052-78-1) → 5-methoxy-2-(((3,5-dimethyl-4-nitro-2-pyridinyl)methyl)thio)-1H-benzimidazole (142885-91-4)

Guidance literature:

With sodium hydroxide; In methanol; dichloromethane; water;

Reference yield: 81.1%

2-chloromethyl-3,5-dimethyl-4-nitro-pyridine hydrochloride + N-benzyl-N,N,N-triethylammonium chloride (56-37-1) + 5-methyl-1H-benzoimidazole-2-thiol (27231-36-3) → 5-methoxy-2-(((3,5-dimethyl-4-nitro-2-pyridinyl)methyl)thio)-1H-benzimidazole (142885-91-4)

Guidance literature:

With sodium hydroxide; In dichloromethane; water;

Reference yield: 70.0%

→ 5-methoxy-2-(((3,5-dimethyl-4-nitro-2-pyridinyl)methyl)thio)-1H-benzimidazole (142885-91-4)

Guidance literature:

upstream raw materials:

2-Mercapto-5-methoxybenzimidazole

benzyltriethylammonium bromide

2,3,5-trimethyl-4-nitropyridine N-oxide

tetrabutylammomium bromide

Downstream raw materials:

(S)-5-methoxy-2-[[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole

omeprazole sulfide