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103577-40-8 molecular structure
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2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole

ChemBase ID: 172200
Molecular Formular: C16H14F3N3OS
Molecular Mass: 353.3620696
Monoisotopic Mass: 353.08096774
SMILES and InChIs

SMILES:
c1cccc2c1[nH]c(n2)SCc1c(c(ccn1)OCC(F)(F)F)C
Canonical SMILES:
Cc1c(nccc1OCC(F)(F)F)CSc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
InChIKey:
CCHLMSUZHFPSFC-UHFFFAOYSA-N

Cite this record

CBID:172200 http://www.chembase.cn/molecule-172200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole
Synonyms
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-1H-benzimidazole
AG 1777
H 225/18
K 1252
Lansoprazole Sulfide
2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole
2-[3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)-2-PYRIDINYL]METHYLTHIO-1H-BENZIMIDAZOLE
CAS Number
103577-40-8
PubChem SID
164228110
PubChem CID
1094080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1094080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.421227  H Acceptors
H Donor LogD (pH = 5.5) 3.5127084 
LogD (pH = 7.4) 4.1395693  Log P 4.159756 
Molar Refractivity 86.2363 cm3 Polarizability 33.54037 Å3
Polar Surface Area 50.8 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
Pale Yellow Solid expand Show data source
Melting Point
142-144°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - L175020 external link
A metabolite of Lansoprazole, as gastric pump inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Oie, et al.: J. Pharm. Sci., 68, 1203 (1979)
  • • Naesdal, J., et al.: Clin. Pharmacol. Ther., 40, 344 (1979)
  • • Dube, L., et al.: Biopharm. Drug Dispos., 10, 55 (1979)
  • • Barradell, L., et al.: Drugs, 44, 225 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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