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Lansoprazole N-oxide

CAT: 0804-HY-Z7660-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Z7660-01Size:5 mg
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Description
Lansoprazole N-oxide (Comound 2) is the overoxidized by-product found in the synthesis of the proton pump inhibitor Lansoprazole. Lansoprazole N-oxide is promising for research of duodenal and gastric ulcers, reflux oesophagitis, and Zollinger–Ellison syndrome[1].
CAS Number
213476-12-1
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Drug Metabolite
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease; Inflammation/Immunology
Smiles
O=S(C1=NC2=CC=CC=C2N1)CC3=C(C)C(OCC(F)(F)F)=CC=[N+]3[O-]
Molecular Formula
C16H14F3N3O3S
Molecular Weight
385.36
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Reddy G M, et al. Synthesis and characterization of metabolites and potential impurities of lansoprazole, an antiulcerative drug[J]. Synthetic Communications®, 2008, 38 (20) : 3477-3489.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Lansoprazole N-oxide
CAS Number213476-12-1
PubChem CID23656863
IUPAC Name2-[[3-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylsulfinyl]-1H-benzimidazole
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.4
XLogP2
Topological Polar Surface Area99.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity511
SMILES
CC1=C(C=C[N+](=C1CS(=O)C2=NC3=CC=CC=C3N2)[O-])OCC(F)(F)F
InChI
InChI=1S/C16H14F3N3O3S/c1-10-13(22(23)7-6-14(10)25-9-16(17,18)19)8-26(24)15-20-11-4-2-3-5-12(11)21-15/h2-7H,8-9H2,1H3,(H,20,21)
InChIKey
OBGHBYDDJGHGNS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lansoprazole N-oxide
CAS: 213476-12-1
CID: 23656863
Formula: C16H14F3N3O3S
MW: 385.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.4
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass385.07079698
Monoisotopic Mass385.07079698
Topological Polar Surface Area99.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity511
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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