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117977-21-6 molecular structure
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2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole

ChemBase ID: 69887
Molecular Formular: C18H21N3O2S
Molecular Mass: 343.44324
Monoisotopic Mass: 343.13544793
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)SCc1c(c(ccn1)OCCCOC)C
Canonical SMILES:
COCCCOc1ccnc(c1C)CSc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C18H21N3O2S/c1-13-16(19-9-8-17(13)23-11-5-10-22-2)12-24-18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
InChIKey:
BSXAHDOWMOSVAP-UHFFFAOYSA-N

Cite this record

CBID:69887 http://www.chembase.cn/molecule-69887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazole
Synonyms
2-[[[3-Methyl-4-(3-methoxypropoxy)-2-pyridyl]methyl]thio]-1H-benzimidazole
2-{[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl]-methythio}-1H-benzimidazole
H 295/43
Rabeprazole Thioether
Rabeprazole Sulfide
2-[[[4-(3-Methoxypropoxy)-3-methylpyridine-2-yl ]methyl]thio]-1H-benzimidazole
CAS Number
117977-21-6
MDL Number
MFCD08063845
PubChem SID
162035612
PubChem CID
9949996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9949996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.421231  H Acceptors
H Donor LogD (pH = 5.5) 2.5183535 
LogD (pH = 7.4) 3.1937652  Log P 3.2176442 
Molar Refractivity 96.6951 cm3 Polarizability 38.75045 Å3
Polar Surface Area 60.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
109-110°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - R070510 external link
A metabolite of Rabeprazole (R070500).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yoshida, T., et al.: Biotech. Lett., 23, 1217 (2001)
  • • Miura, M., et al.: Eur. J. Clin. Pharmacol., 62, 113 (2001)
  • • Sheridan, R.P., et al.: J. Med. Chem., 50, 3173 (2001)
  • • Ren, S., et al.: Arc. Pharm. Res., 31, 406 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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