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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals  /  Gastrointestinal agents  /  Organic Intermediate
esomeprazole magnesium structure
esomeprazole magnesium structure

esomeprazole magnesium

Iupac Name:magnesium;5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide
CAS No.:161973-10-0
Molecular Weight:713.12100
Introduction: Antiulcerative
1. Names and Identifiers
1.1 Name
esomeprazole magnesium
1.2 Synonyms

5-Methoxy-2-((S)-((4-Methoxy-3,5-diMethyl-2-pyridyl)Methyl)sulfinyl-1H-benziMidazole MagnesiuM salt Bis(5-methoxy-2-{(S)-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide) magnesium ESOMEPRAZOLE MAGNESIUM SAMPLE ESOMEPRAZOLE MAGNESIUM/SODIUM Magnesium 5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-ide MagnesiuM,bis[6-Methoxy-2-[(S)-[(4-Methoxy-3,5-diMethyl-2-pyridinyl)Methyl]sulfinyl-kO]-1H-benziMidazolato-kN3]-, (T-4)-

1.3 CAS No.
161973-10-0
1.4 CID
130564
1.5 EINECS(EC#)
2017-001-1
1.6 Molecular Formula
C34H36MgN6O6S2 (isomer)
1.7 Inchi
InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2
1.8 InChkey
KWORUUGOSLYAGD-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]
1.10 Isomers Smiles
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC.[Mg+2]
2. 3D Conformer
3. Properties
3.1 Boiling Point
600ºC at 760 mmHg
3.2 Vapour
2.35E-14mmHg at 25°C
3.3 Flash Point
316.7ºC
3.4 Alpha
D20 -128.2° (c = 1 in methanol)
3.5 Chemical Properties
Esomeprazole is the S-isomer (enantiomer) of omeprazole, and the first PPI to be developed as an optical isomer. Similar to other PPIs, esomeprazole suppresses gastric acid secretion by inhibiting the parietal cell membrane enzyme, H+/K+-ATPase. Esomeprazole is rapidly degraded in acidic media but is stable under alkaline conditions just as all other PPIs are. Each capsule of esomeprazole magnesium contains enteric-coated granules to prevent esomeprazole degradation by gastric acidity. Esomeprazole, chemical name:(S)-5-methoxy-2-([(4-methoxy-3,5-dimethyl-2-pyridinyl) methyl]sulfinyl)-1H-benzimidazole, is a weak base. It is converted to its active form, a sulfenamide analog, in the acidic environment of the gastric parietal cell. It effectively blocks acid secretion by irreversibly binding to and inhibiting the enzyme H+/K+-ATPase that resides on the luminal surface of the parietal cell membrane, resulting in disulfide bond formation with cysteine 813 located within the α-subunit of the enzyme. This is the residue that is intimately involved in H+ transport. All PPIs are weak protonatable pyridines, with a pKa 4.0 for omeprazole, esomeprazole and lansoprazole, 3.9 for pantoprazole and 5.0 for rabeprazole. The rate of conversion varies among the compounds and is inversely proportional to their pKa: that is, rabeprazole> omeprazole/esomeprazole = lansoprazole> pantoprazole. As a result, they accumulate specifically and selectively in the secretory canaliculus, the highly acidic space, of the parietal cell[11]. Within that space, PPIs undergo an acid catalyzed conversion to become a reactive species, the thiophilic sulfenamide, which are permanent cations.
4. Use and Manufacturing
4.1 Definition
ChEBI: A magnesium salt resulting from the formal reaction of magnesium hydroxide with 2 mol eq. of esomeprazole. An inhibitor of gastric acid secretion, it is used for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zolliger-Ellison syndrome.
4.2 Usage
Antiulcerative
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Computational chemical data
  • Molecular Weight:713.12100g/mol
  • Molecular Formula:C34H36MgN6O6S2
  • Compound Is Canonicalized:True
  • Exact Mass:712.199
  • Monoisotopic Mass:712.199
  • Complexity:453
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:163A^2
  • Heavy Atom Count:49
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB/uABgACAAAAAAAAAAAAAAAWLAAAA8eIEAAAAAAFgB/gAAHgQAAAAADAzF3ga/1rYIFAqg AzRnZEDK2C1xMrAJ2CA+fJiMbuLkuZuUMChuwBvI6CewUAMOAEAAAgAAACAAgAAEAAAAQAAAAAAA AA==
8. Question & Answer
  • Esomeprazole is the S-isomer (enantiomer) of omeprazole, and the first PPI to be developed as an optical isomer. Similar to other PPIs, esomeprazole suppresses gastric acid secretion by inhibiting the parietal cell membrane enzyme, H+/K+-ATPase. Esomeprazole is rapidly degraded in acidic media but ...
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