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Pantoprazole N-Oxide

CAT: 0572-TRC-P183010-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P183010-10MGSize:10 mg
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CAS Number
953787-60-5
Synonyms
Pantoprazole N-Oxide; 6-(Difluoromethoxy)-2-[[(3,4-dimethoxy-1-oxido-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
COc1cc[n+]([O-])c(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
Molecular Formula
C16 H15 F2 N3 O5 S
Molecular Weight
399.37
InChI
InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-21(22)12(14(13)25-2)8-27(23)16-19-10-4-3-9(26-15(17)18)7-11(10)20-16/h3-7,15H,8H2,1-2H3,(H,19,20)
Additionnal Information
IUPAC name: 5-(difluoromethoxy)-2-[(3,4-dimethoxy-1-oxidopyridin-1-ium-2-yl)methylsulfinyl]-1H-benzimidazole
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Pantoprazole N-oxide
CAS Number953787-60-5
PubChem CID23656392
IUPAC Name6-(difluoromethoxy)-2-[(3,4-dimethoxy-1-oxidopyridin-1-ium-2-yl)methylsulfinyl]-1H-benzimidazole
Molecular FormulaC16H15F2N3O5S
Molecular Weight399.4
XLogP1.4
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity520
SMILES
COC1=C(C(=[N+](C=C1)[O-])CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
InChI
InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-21(22)12(14(13)25-2)8-27(23)16-19-10-4-3-9(26-15(17)18)7-11(10)20-16/h3-7,15H,8H2,1-2H3,(H,19,20)
InChIKey
BHJURHFGXQKOST-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pantoprazole N-oxide
CAS: 953787-60-5
CID: 23656392
Formula: C16H15F2N3O5S
MW: 399.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.4
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass399.07004809
Monoisotopic Mass399.07004809
Topological Polar Surface Area118 Ų
Heavy Atom Count27
Formal Charge0
Complexity520
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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sc-219553Pantoprazole N-Oxide
sc-208149Pantoprazole Sulfide N-Oxide (Pantoprazole Impurity)
CS-O-07988Pantoprazole Sulphide N-Oxide
CS-O-05993Pantoprazole Sulfone N-Oxide
ID57910-01Pantoprazole N-oxide sodium
IP26756-01Pantoprazole sulfide N-oxide
CS-O-14408Pantoprazole Sulfoxide N-Oxide
AR-P01167-01Pantoprazole Sulphone N-Oxide
sc-477768Pantoprazole N-Oxide Sodium Salt
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