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4-Desmethoxy Omeprazole

CAT: 0572-TRC-D290560-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D290560-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
110374-16-8
Synonyms
Esomeprazole Magnesium Trihydrate Imp. B (EP); Esomeprazole Imp. B (EP); Omeprazole Imp. B (EP); 2-[(RS)-[(3,5-Dimethylpyridin-2-yl)methyl]sulphinyl]-5-methoxy-1H-benzimidazole; Esomeprazole Magnesium Trihydrate Impurity B; Omeprazole Impurity B; Esomeprazole Impurity B
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)cc3C
Molecular Formula
C16 H17 N3 O2 S
Molecular Weight
315.39
InChI
InChI=1S/C16H17N3O2S/c1-10-6-11(2)15(17-8-10)9-22(20)16-18-13-5-4-12(21-3)7-14(13)19-16/h4-8H,9H2,1-3H3,(H,18,19)
Additionnal Information
IUPAC name: 2-[(3,5-dimethylpyridin-2-yl)methylsulfinyl]-5-methoxy-1H-benzimidazole
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

H-180/29
CAS Number110374-16-8
PubChem CID46781146
IUPAC Name2-[(3,5-dimethyl-2-pyridinyl)methylsulfinyl]-6-methoxy-1H-benzimidazole
Molecular FormulaC16H17N3O2S
Molecular Weight315.4
XLogP2.3
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity409
SMILES
CC1=CC(=C(N=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)C
InChI
InChI=1S/C16H17N3O2S/c1-10-6-11(2)15(17-8-10)9-22(20)16-18-13-5-4-12(21-3)7-14(13)19-16/h4-8H,9H2,1-3H3,(H,18,19)
InChIKey
ZMXZYNHJPJEPAE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of H-180/29
CAS: 110374-16-8
CID: 46781146
Formula: C16H17N3O2S
MW: 315.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass315.10414797
Monoisotopic Mass315.10414797
Topological Polar Surface Area87.1 Ų
Heavy Atom Count22
Formal Charge0
Complexity409
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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