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103877-02-7 molecular structure
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2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazol-5-ol

ChemBase ID: 166463
Molecular Formular: C16H17N3O2S
Molecular Mass: 315.39008
Monoisotopic Mass: 315.1041478
SMILES and InChIs

SMILES:
c1cc(cc2c1[nH]c(n2)SCc1c(c(c(cn1)C)OC)C)O
Canonical SMILES:
COc1c(C)cnc(c1C)CSc1nc2c([nH]1)ccc(c2)O
InChI:
InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)21-3)8-22-16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)
InChIKey:
QAPIOBRWGYAHRI-UHFFFAOYSA-N

Cite this record

CBID:166463 http://www.chembase.cn/molecule-166463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazol-5-ol
IUPAC Traditional name
2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazol-5-ol
Synonyms
2-[[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-1H-benzimidazol-6-ol
5-Hydroxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]thio]-1H-benzimidazole
5-O-Desmethyl Omeprazole Sulfide
CAS Number
103877-02-7
PubChem SID
162260596
PubChem CID
46781186

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D292135 external link Add to cart
PubChem 46781186 external link
Data Source Data ID Price
TRC
D292135 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781186 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.114274  H Acceptors
H Donor LogD (pH = 5.5) 2.3251214 
LogD (pH = 7.4) 3.3309562  Log P 3.414516 
Molar Refractivity 87.8083 cm3 Polarizability 34.894974 Å3
Polar Surface Area 71.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light Yellow Solid expand Show data source
Melting Point
167-169°C expand Show data source
Storage Condition
Refrigerator 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 - D292135 external link
A metabolite of Omeprazole.

REFERENCES

REFERENCES

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  • • Andersson, T., et al.: J. Chromatogr. Biomed. Appl., 619, 291 (1993)
  • • Pearce, C., et al.: J. Mol. Catal. B Enzym., 41, 87 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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