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Esomeprazole

CAT: 0127-OR1028226-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1028226-02Size:250 mg
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CAS Number
119141-88-7
Synonyms
6-methoxy-2-[ (4-methoxy-3,5-dimethylpyridin-2-yl) methylsulfinyl]-1H-benzimidazole
Purity
99%
Smiles
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC

Chemical Information

Esomeprazole

Esomeprazole is a 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has S configuration at the sulfur atom. An inhibitor of gastric acid secretion, it is used (generally as its sodium or magnesium salt) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has a role as a histamine antagonist, an EC 1.4.3.4 (monoamine oxidase) inhibitor, an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It is a conjugate acid of an esomeprazole(1-). It is an enantiomer of a (R)-omeprazole.

CAS Number119141-88-7
PubChem CID9568614
IUPAC Name6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
Molecular FormulaC17H19N3O3S
Molecular Weight345.4
XLogP2.2
Topological Polar Surface Area96.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity453
SMILES
CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1
InChIKey
SUBDBMMJDZJVOS-DEOSSOPVSA-N
Chemical Structure
2D Structure
2D structure of Esomeprazole
CAS: 119141-88-7
CID: 9568614
Formula: C17H19N3O3S
MW: 345.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight345.4
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass345.11471265
Monoisotopic Mass345.11471265
Topological Polar Surface Area96.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity453
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FE61562-01Esomeprazole
B2200-5Esomeprazole Magnesium
MBS5804441Esomeprazole hemistrontium
GTR19174742-01Esomeprazole Sodium

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