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213476-12-1 molecular structure
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2-[(1H-1,3-benzodiazole-2-sulfinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate

ChemBase ID: 172215
Molecular Formular: C16H14F3N3O3S
Molecular Mass: 385.3608696
Monoisotopic Mass: 385.07079698
SMILES and InChIs

SMILES:
c1cccc2c1[nH]c(n2)S(=O)Cc1c(c(cc[n+]1[O-])OCC(F)(F)F)C
Canonical SMILES:
O=S(c1nc2c([nH]1)cccc2)Cc1[n+]([O-])ccc(c1C)OCC(F)(F)F
InChI:
InChI=1S/C16H14F3N3O3S/c1-10-13(22(23)7-6-14(10)25-9-16(17,18)19)8-26(24)15-20-11-4-2-3-5-12(11)21-15/h2-7H,8-9H2,1H3,(H,20,21)
InChIKey:
OBGHBYDDJGHGNS-UHFFFAOYSA-N

Cite this record

CBID:172215 http://www.chembase.cn/molecule-172215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1H-1,3-benzodiazole-2-sulfinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate
IUPAC Traditional name
2-[(1H-1,3-benzodiazole-2-sulfinyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate
Synonyms
2-[[[3-Methyl-1-oxido-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole
Lansoprazole N-Oxide
CAS Number
213476-12-1
PubChem SID
164228125
PubChem CID
23656863

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L175035 external link Add to cart
PubChem 23656863 external link
Data Source Data ID Price
TRC
L175035 external link Add to cart Please log in.
Data Source Data ID
PubChem 23656863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.346268  H Acceptors
H Donor LogD (pH = 5.5) 1.8243474 
LogD (pH = 7.4) 1.8201501  Log P 1.8244361 
Molar Refractivity 91.8317 cm3 Polarizability 34.68355 Å3
Polar Surface Area 80.44 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 to Off-White Solid expand Show data source
Melting Point
163-165°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - L175035 external link
An impurity of Lansoprazole (L175000) formed during the bulk synthesis of the drug.

REFERENCES

REFERENCES

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  • • Aydogmus, Z., et al.: Acta Pharm. Sci., 48, 45 (1990)
  • • Kubo, K., et al.: Chem. Pharm. Bull., 38, 2853 (1990)
  • • Barradell, L., et al.: Drugs, 44, 225 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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