CAS 863029-89-4

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Also known as: 863029-89-4, 4-desmethoxy-4-chloro omeprazole, (s)-4-desmethoxy-4-chloro omeprazole, (+/-)-4-desmethoxy-4-chloro omeprazole, 2-(((4-chloro-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-5-methoxy-1h-benzo[d]imidazole, 2-[(4-chloro-3,5-dimethylpyridin-2-yl)methylsulfinyl]-6-methoxy-1h-benzimidazole

Molecular Formula

C₁₆H₁₆ClN₃O₂S

Molecular Weight

349.8 g/mol

InChI Key

LZEPUBIBIWJUSW-UHFFFAOYSA-N

FDA UNII

N2326913HU

1 2D Structure

CAS 863029-89-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4-chloro-3,5-dimethylpyridin-2-yl)methylsulfinyl]-6-methoxy-1H-benzimidazole

2.1.2 InChI

InChI=1S/C16H16ClN3O2S/c1-9-7-18-14(10(2)15(9)17)8-23(21)16-19-12-5-4-11(22-3)6-13(12)20-16/h4-7H,8H2,1-3H3,(H,19,20)

2.1.3 InChI Key

LZEPUBIBIWJUSW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CN=C(C(=C1Cl)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC

2.2 Other Identifiers

2.2.1 UNII

N2326913HU

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 863029-89-4

2. 4-desmethoxy-4-chloro Omeprazole

3. (s)-4-desmethoxy-4-chloro Omeprazole

4. (+/-)-4-desmethoxy-4-chloro Omeprazole

5. 2-(((4-chloro-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-5-methoxy-1h-benzo[d]imidazole

6. 2-[(4-chloro-3,5-dimethylpyridin-2-yl)methylsulfinyl]-6-methoxy-1h-benzimidazole

7. N2326913hu

8. 1h-benzimidazole, 2-(((4-chloro-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-6-methoxy-

9. 2-((rs)-((4-chloro-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-5-methoxy-1h-benzimidazole

10. Omeprazole Impurity H [ep]

11. Unii-n2326913hu

12. 2-[(4-chloro-3,5-dimethylpyridin-2-yl)methylsulfinyl]-5-methoxy-1h-benzimidazole

13. 2-[(rs)-[(4-chloro-3,5-dimethylpyridin-2-yl)methyl]sulfinyl]-5-methoxy-1h-benzimidazole

14. (rs)-4-desmethoxy-4-chloro Omeprazole

15. Schembl1716950

16. Akos025401833

17. 2-[[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-5-methoxy-1h-benzimidazole

18. Ac-26338

19. Omeprazole Impurity H [ep Impurity]

20. Cs-0166384

21. Ft-0666056

22. A900024

23. Q27284405

24. 5-methoxy-2-{(s)-[(4-chloro-3,5-dimethyl-pyridine-2-yl)methyl]sulfinyl}-1h-benzimidazol

25. 2-(((4-chloro-3,5-dimethylpyridin-2-yl)methyl)sulfinyl)-6-methoxy-1hbenzo[d]imidazole? (esomeprazole Impurity

26. 4-desmethoxy-4-chloro Omeprazole; 1h-benzimidazole,2-(((4-chloro-3,5-dimethyl-2-pyridinyl)methyl)sulfinyl)-6-methoxy;

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆ClN₃O₂S
Molecular Weight	349.8 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	349.0651756 g/mol
Monoisotopic Mass	349.0651756 g/mol
Topological Polar Surface Area	87.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	442
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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