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Pantoprazole sulfide

Pantoprazole sulfide structure

CAS No:
102625-64-9
Formula:
C16H15F2N3O3S
Chemical Name:
Pantoprazole sulfide
Synonyms:
1H-Benzimidazole,6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-;1H-Benzimidazole,5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-;6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole;H 258/28;5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridyl)methyl]thio]-1H-benzimidazole;5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole;Pantoprazole sulfide;Pantoprazole thioether
Categories:
Pharmaceutical Intermediates > Gastrointestinal Agents

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Pantoprazole sulfide Basic Attributes

Molecular Weight：

367.37

Exact Mass：

367.37

EC Number：

1806241-263-5

UNII：

BWZ6X03HIB

DSSTox ID：

DTXSID30145418

HScode：

2933990090

Characteristics

PSA：

94.6

XLogP3：

3.7

Appearance：

white or off-white powder

Density：

1.4±0.1 g/cm3

Melting Point：

165-170 °C

Boiling Point：

526.3°C at 760 mmHg

Flash Point：

272.1±32.9 °C

Refractive Index：

1.623

Storage Conditions：

-20°C Freezer

Vapor Pressure：

0mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Pantoprazole sulfide Use and Manufacturing

Methods of Manufacturing

Preparation of 5-difluoromethoxy-2-(3, 4-dimethoxy-benzylsulfanyl)-lH- benzimidazole 92OmL of isopropanol, 92.1g of 5-difluoromethoxy-2- mercaptobenzimidazole and 95.8g of 2-chloromethyl-3, 4-dimethoxypyridine were introduced into a reactor. After adding a sodium hydroxide solution (containing 20.5g of sodium hydroxide in 92OmL of purified water) dropwise to the above mixture, this reaction mixture was stirred at room temperature for 2 hours. Introducing 92OmL of purified water to the mixture and stirring the same for 1 hour, the resultant solid material was subjected to filtration and vacuum drying, thus yielding a final product.Amount of final product: 137.4g (yield: 87.8percent)MP: 94 In the 500 ml flask, add 250 ml mixed solvent (mixed solvent by volume ratio of 3:1 tetrahydrofuran and water), then the 5 - difluoro -2 - mercapto - 1H - benzimidazole 21.62g (100mmol), iodo 1.27g (5mmol, alkali 31.8g (sodium carbonate, 300mmol) and 2 - chloromethyl - 3, 4 - dioxy pyridine hydrochloride 24.65g (110mmol) is added to the flask, 30 - 50 °C, stirring for 2 hours, cooled to the room temperature, dichloromethane extraction, water washing, petroleum ether/dichloromethane recrystallization, vacuum drying is shown in formula I of pantoprazole thioether 36.05g, yield is 98.14percent, purity 99.27percent.In a 500 mL three-necked flask, 2-Chloromethyl-3, 4-dimethoxypyridine hydrochloride (22.4 g, 100 mmol), 5-difluoromethoxy-2-mercapto-1H-benzimidazole (21.6 g, 104 mmol), 80 g / L sodium hydroxide solution(110 mL), Ethanol (150 mL) and the mixture was heated to 80 ° C and stirred for 8 hours. The ethanol was recovered and the residue was extracted with dichloromethane (150 mL)extraction. Add anhydrous sodium sulfate drying overnight, vacuum recovery of dichloromethane was crude. Recrystallization from ethyl acetate-petroleum ether gave a white solid which was dried to give 5-difluoromethoxy-2 - {[(3, 4-dimethoxy-2-pyridyl) methyl] Benzimidazole, product yield 94percent.

Uses

A metabolite of Pantoprazole (P183000), an antiulcerative, gastric pump inhibitor.

Computed Properties

Molecular Weight:367.4
XLogP3:3.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:7
Exact Mass:367.08021885
Monoisotopic Mass:367.08021885
Topological Polar Surface Area:94.6
Heavy Atom Count:25
Complexity:424
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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