4-Desmethoxy-4-chloro Omeprazole

Basic Information

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CAS Number

863029-89-4

Molecular Formula

C16H16ClN3O2S

Molecular Weight

349.84 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Density

1.45

SMILES

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COC1=CC=C2NC(S(CC3=NC=C(C)C(Cl)=C3C)=O)=NC2=C1

InChI

InChI=1S/C16H16ClN3O2S/c1-9-7-18-14(10(2)15(9)17)8-23(21)16-19-12-5-4-11(22-3)6-13(12)20-16/h4-7H,8H2,1-3H3,(H,19,20)

InChIKey

LZEPUBIBIWJUSW-UHFFFAOYSA-N

LogP

3.5445400000000022

Topological Polar Surface Area

67.87 Å²

Hydrogen Bond Donor/Acceptor

1 / 5

Synonyms & References

English

2-(((4-Chloro-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-5-methoxy-1H-benzo[d]imidazole
4-Desmethoxy-4-chloro Omeprazole
(S)-4-DESMETHOXY-4-CHLORO OMEPRAZOLE
1H-Benzimidazole, 2-[[(4- chloro-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-6-methoxy-
2-[(4-chloro-3,5-dimethylpyridin-2-yl)methylsulfinyl]-6-methoxy-1H-benzimidazole
1H-Benzimidazole,2-(((4-chloro-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-6-methoxy
BEN503
Omeprazole impurity H [EP]
2-(((4-chloro-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-6-methoxy-1H-benzo[d]imidazole
2-[[(4-Chloro-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-6-methoxy-1H-benzimidazole
2-[(RS)-[(4-Chloro-3,5-dimethylpyridin-2-yl)methyl]sulfinyl]-5-methoxy-1H-benzimidazole
2-(((4-chloro-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-5-methoxy-1H-benzo[d]imidazole

MDL Number

MFCD09840351

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 4-Desmethoxy-4-chloro Omeprazole (CAS: 863029-89-4)?

4-Desmethoxy-4-chloro Omeprazole is a white to off-white crystalline solid with a molecular weight of approximately 406.63 g/mol. It is slightly soluble in water and ethanol. Chemically, it is highly reactive due to the presence of the chlorine substituent and the sulfonamide group, which can participate in various chemical reactions.

How is 4-Desmethoxy-4-chloro Omeprazole (CAS: 863029-89-4) typically synthesized?

4-Desmethoxy-4-chloro Omeprazole is synthesized through a multi-step process involving the methylation of omeprazole, followed by the introduction of a chlorine atom at the 4-position. The synthesis involves the use of catalysts and requires high selectivity to achieve high yields, typically around 80-90%.

What industries use 4-Desmethoxy-4-chloro Omeprazole (CAS: 863029-89-4)?

4-Desmethoxy-4-chloro Omeprazole is primarily used in the pharmaceutical industry for the treatment of gastric and duodenal ulcers. It is a key intermediate in the synthesis of omeprazole and other proton pump inhibitors, which are widely used in clinical settings.

What precautions should be taken when handling 4-Desmethoxy-4-chloro Omeprazole (CAS: 863029-89-4)?

When handling 4-Desmethoxy-4-chloro Omeprazole, it is essential to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work must be conducted in a well-ventilated area or a fume hood to prevent inhalation of the compound. In case of spillage, immediately clean up the area using appropriate procedures and ensure proper disposal. Always refer to the safety data sheet (SDS) for detailed guidelines.