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163119-30-0 molecular structure
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2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate

ChemBase ID: 172217
Molecular Formular: C16H14F3N3O2S
Molecular Mass: 369.3614696
Monoisotopic Mass: 369.07588236
SMILES and InChIs

SMILES:
c1cccc2c1[nH]c(n2)SCc1c(c(cc[n+]1[O-])OCC(F)(F)F)C
Canonical SMILES:
[O-][n+]1ccc(c(c1CSc1nc2c([nH]1)cccc2)C)OCC(F)(F)F
InChI:
InChI=1S/C16H14F3N3O2S/c1-10-13(22(23)7-6-14(10)24-9-16(17,18)19)8-25-15-20-11-4-2-3-5-12(11)21-15/h2-7H,8-9H2,1H3,(H,20,21)
InChIKey:
LGJKGASGASPHLH-UHFFFAOYSA-N

Cite this record

CBID:172217 http://www.chembase.cn/molecule-172217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate
IUPAC Traditional name
2-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate
Synonyms
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-1H-benzimidazole N-Oxide
2-[[[4-(2,2,2-Trifluoroethoxy)-3-methyl-1-oxopyridin-2-yl]methyl]sulfanyl]-1H-benzimidazole
Lansoprazole Sulfide N-Oxide
CAS Number
163119-30-0
PubChem SID
164228127
PubChem CID
11326133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L175045 external link Add to cart
PubChem 11326133 external link
Data Source Data ID Price
TRC
L175045 external link Add to cart Please log in.
Data Source Data ID
PubChem 11326133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.420717  H Acceptors
H Donor LogD (pH = 5.5) 3.2865405 
LogD (pH = 7.4) 3.306732  Log P 3.307364 
Molar Refractivity 90.3496 cm3 Polarizability 34.0678 Å3
Polar Surface Area 63.37 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
White Solid expand Show data source
Melting Point
213-215°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 - L175045 external link
Used in the preparation of Lansoprazole and its metabolite and impurities.

REFERENCES

REFERENCES

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  • • Reddy, G. et al.; Synthetic Commun. 38, 3477 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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