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molecular formula C17H19N3O3S B000731 Omeprazole CAS No. 73590-58-6

Omeprazole

Cat. No. B000731
M. Wt: 345.4 g/mol
InChI Key: SUBDBMMJDZJVOS-UHFFFAOYSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US06706737B2

Procedure details

The procedure set forth in Example 2 is repeated except that ethanol is employed as a solvent in place of DMF and the resulting structure is shown by various X-ray crystal diffraction and/or Raman spectroscopy to contain between about 82 and 85 percent (w/w) of 6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole and between about 15 and 18 percent (w/w) of 5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three

Identifiers

REACTION_CXSMILES
C(O)C.[CH3:4][O:5][C:6]1[CH:7]=[CH:8][C:9]2[N:13]=[C:12]([S:14]([CH2:16][C:17]3[C:22]([CH3:23])=[C:21]([O:24][CH3:25])[C:20]([CH3:26])=[CH:19][N:18]=3)=[O:15])[NH:11][C:10]=2[CH:27]=1>CN(C=O)C>[CH3:4][O:5][C:6]1[CH:7]=[CH:8][C:9]2[N:13]=[C:12]([S@:14]([CH2:16][C:17]3[C:22]([CH3:23])=[C:21]([O:24][CH3:25])[C:20]([CH3:26])=[CH:19][N:18]=3)=[O:15])[NH:11][C:10]=2[CH:27]=1

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)O
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
COC=1C=CC2=C(NC(=N2)S(=O)CC2=NC=C(C(=C2C)OC)C)C1
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
COC1=CC2=C(NC(=N2)S(=O)CC2=NC=C(C(=C2C)OC)C)C=C1
Step Four
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
CN(C)C=O

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
Type
Smiles
COC=1C=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C(=C2C)OC)C)C1

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
Patent
US06706737B2

Procedure details

The procedure set forth in Example 2 is repeated except that ethanol is employed as a solvent in place of DMF and the resulting structure is shown by various X-ray crystal diffraction and/or Raman spectroscopy to contain between about 82 and 85 percent (w/w) of 6-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole and between about 15 and 18 percent (w/w) of 5-methoxy 2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)-methyl]sulfinyl]-1H-benzimidazole.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Three

Identifiers

REACTION_CXSMILES
C(O)C.[CH3:4][O:5][C:6]1[CH:7]=[CH:8][C:9]2[N:13]=[C:12]([S:14]([CH2:16][C:17]3[C:22]([CH3:23])=[C:21]([O:24][CH3:25])[C:20]([CH3:26])=[CH:19][N:18]=3)=[O:15])[NH:11][C:10]=2[CH:27]=1>CN(C=O)C>[CH3:4][O:5][C:6]1[CH:7]=[CH:8][C:9]2[N:13]=[C:12]([S@:14]([CH2:16][C:17]3[C:22]([CH3:23])=[C:21]([O:24][CH3:25])[C:20]([CH3:26])=[CH:19][N:18]=3)=[O:15])[NH:11][C:10]=2[CH:27]=1

Inputs

Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
C(C)O
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
COC=1C=CC2=C(NC(=N2)S(=O)CC2=NC=C(C(=C2C)OC)C)C1
Step Three
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
COC1=CC2=C(NC(=N2)S(=O)CC2=NC=C(C(=C2C)OC)C)C=C1
Step Four
Name
Quantity
0 (± 1) mol
Type
solvent
Smiles
CN(C)C=O

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Outcomes

Product
Name
Type
Smiles
COC=1C=CC2=C(NC(=N2)[S@@](=O)CC2=NC=C(C(=C2C)OC)C)C1

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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