PANTOPRAZOLE SULPHONE SODIUM SALT
- Iupac Name：6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfonyl]-1H-benzimidazole
- CAS No.: 127780-16-9
- Molecular Weight：399.37
- Modify Date.: 2022-12-14 20:42
- Introduction: A metabolite of Pantoprazole (P183000), an antiulcerative, gastric pump inhibitor. PANTOPRAZOLE SULPHONE SODIUM SALTSupplier
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1. Names and Identifiers
- 1.1 Name
- PANTOPRAZOLE SULPHONE SODIUM SALT
- 1.2 Synonyms
[(3,4-Dimethoxypyridin-2-yl)methyl][5-(difluoromethoxy)-1H-benzimidazol-2-yl] sulfone 1H-Benzimidazole, 5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]- 1H-Benzimidazole, 6-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]- 5-(Difluoromethoxy)-1H-benzimidazole-2-yl(3,4-dimethoxy-2-pyridylmethyl) sulfone 5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridyl)methylsulfonyl]-1h-benzimidazole 5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfonyl]-1H-benzimidazole 6-(Difluoromethoxy)-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl}-1H-benzimidazole Pantoprazole EP IMpurity A Pantoprazole EP IMpurity-A (PantoprazoleSulfone) (USP RC A) Pantoprazole Related Compound A Pantoprazole Related Compound A (25 mg) (5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole) Pantoprazole Sulphone (IMpurity A) T56 BM DNJ GOYFF CSW1- BT6NJ CO1 DO1
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- 1.3 CAS No.
- 127780-16-9
- 1.4 CID
- 195546
- 1.5 Molecular Formula
- C16H15F2N3O5S (isomer)
- 1.6 Inchi
- InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
- 1.7 InChIkey
- FCJYMBZQIJDMMM-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- COC1=C(OC)C(CS(=O)(=O)C2=NC3=CC=C(OC(F)F)C=C3N2)=NC=C1
- 1.9 Isomers Smiles
- COC1=C(C(=NC=C1)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
2. Properties
- 2.1 Density
- 1.457±0.06 g/cm3(Predicted)
- 2.1 Melting point
- 145-150℃
- 2.1 Boiling point
- 586.3±60.0 °C(Predicted)
- 2.1 Refractive index
- 1.58
- 2.1 Flash Point
- 308.4°C
- 2.1 Precise Quality
- 421.05200
- 2.1 PSA
- 100.92000
- 2.1 logP
- 3.41700
- 2.1 Solubility
- Insuluble (7.6E-3 g/L) (25 oC),
- 2.2 Chemical Properties
- Brown to Purple Solid
- 2.3 pKa
- 7.40±0.10(Predicted)
3. Use and Manufacturing
- 3.1 Usage
- A metabolite of Pantoprazole (P183000), an antiulcerative, gastric pump inhibitor. PANTOPRAZOLE SULPHONE SODIUM SALTSupplier
4. Safety and Handling
- 4.1 RIDADR
- NONH for all modes of transport
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
6. Other Information
- 6.0 BRN
- 9430498
- 6.1 Chemical Properties
- Brown to Purple Solid
- 6.2 Uses
- A metabolite of Pantoprazole (P183000), an antiulcerative, gastric pump inhibitor.
- 6.3 Mesh Entry Terms
- 5-difluoromethoxy-2-((3,4 dimethoxy-2-pyridyl)methylsulfonyl)-1H-benzimidazole
- 6.4 Uses
- Pantoprazole Sulfone (Pantoprazole EP Impurity A) is a metabolite of Pantoprazole (P183000), an antiulcerative, gastric pump inhibitor. Pantoprazole USP Related Compound A.
7. Computational chemical data
- Molecular Weight: 399.37g/mol
- Molecular Formula: C16H15F2N3O5S
- Compound Is Canonicalized: True
- XLogP3-AA: 2.4
- Exact Mass: 399.07004809
- Monoisotopic Mass: 399.07004809
- Complexity: 591
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 9
- Topological Polar Surface Area: 112
- Heavy Atom Count: 27
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccB7OYBAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHwQQAAAACAzF1ha/1rbJlAqgATRnZHTK2i3xcrAJ2SA//JiPbuLkuZuVMCpu0Bva6CewUAMAAEAAAgAAACAAgAAEAAAAQAAAAAAAAA==
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