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301669-82-9 molecular structure
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2-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-3,5-dimethylpyridin-4-ol

ChemBase ID: 171018
Molecular Formular: C16H17N3O3S
Molecular Mass: 331.38948
Monoisotopic Mass: 331.09906242
SMILES and InChIs

SMILES:
c1cc(cc2c1[nH]c(n2)S(=O)Cc1c(c(c(cn1)C)O)C)OC
Canonical SMILES:
COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)O)C
InChI:
InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)20)8-23(21)16-18-12-5-4-11(22-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKey:
VSOAYQZFYNZNKR-UHFFFAOYSA-N

Cite this record

CBID:171018 http://www.chembase.cn/molecule-171018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(5-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-3,5-dimethylpyridin-4-ol
IUPAC Traditional name
2-[(5-methoxy-1H-1,3-benzodiazol-2-ylsulfinyl)methyl]-3,5-dimethylpyridin-4-ol
Synonyms
2-[[(5-Methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-3,5-dimethyl-4-pyridinol
4’-O-Desmethylomeprazole
4-Hydroxy Omeprazole, Preparation Kit(Contains 4-Hydroxy Omeprazole Sulfide and m-Chloroperoxybenzoic Acid)
CAS Number
301669-82-9
PubChem SID
164226928
PubChem CID
9840523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H948860 external link Add to cart
PubChem 9840523 external link
Data Source Data ID Price
TRC
H948860 external link Add to cart Please log in.
Data Source Data ID
PubChem 9840523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.647095  H Acceptors
H Donor LogD (pH = 5.5) 2.2874928 
LogD (pH = 7.4) 2.2854447  Log P 2.287615 
Molar Refractivity 89.18 cm3 Polarizability 35.43714 Å3
Polar Surface Area 88.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Light-Yellow Solid expand Show data source
Melting Point
200-201°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H948860 external link
A metabolite of Omeprazole, an anttiulcerative. This compound is not stable and can only be generated for short periods of time in solution. We have been unable to quantify the exact amount of 4-hydroxyomeprazole generated or measure its half-life.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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