| CAS Number | 953787-51-4 |
| Catalog Number | AG006593(AGN-PC-046X2E) |
| Chemical Name | 2-(((6-(Difluoromethoxy)-1H-benzo[d]imidazol-2-yl)thio)methyl)-3,4-dimethoxypyridine 1-oxide |
| IUPAC Name | 6-(difluoromethoxy)-2-[(3,4-dimethoxy-1-oxidopyridin-1-ium-2-yl)methylsulfanyl]-1H-benzimidazole |
| InChI | InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-21(22)12(14(13)24-2)8-26-16-19-10-4-3-9(25-15(17)18)7-11(10)20-16/h3-7,15H,8H2,1-2H3,(H,19,20) |
| InChI Key | NQUQOQLHXGSYRG-UHFFFAOYSA-N |
| MDL Number | MFCD18252639 |
| Molecular Formula | C16H15F2N3O4S |
| Molecular Weight | 383.3698 |
| SMILES | COC1=CC=[N+]([O-])C(CSC2=NC3=CC=C(OC(F)F)C=C3N2)=C1OC |
| Synonyms | 953787-51-4,
Pantoprazole Sulfide N-Oxide (Pantoprazole Impurity),
Pantoprazole Impurity,
PANTOPRAZOLE SULFIDE N-OXIDE,
ZINC22057454,
RT-014936,
FT-0666831,
Pantoprazole Sulfide N-Oxide (Pantoprazole Impurity)see P183030,
5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole-N-oxide,
6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-1-oxido-2-pyridinyl)methyl]thio]-1H-benzimidazole,
|
| Complexity | 454 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 383.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 383.37g/mol |
| Monoisotopic Mass | 383.075g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 107A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P280-P301+P312-P302+P352-P305+P351+P338
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UN Code
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\N
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Certificate of Analysis
Lot Number