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718635-09-7 molecular structure
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sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide hydrate

ChemBase ID: 154709
Molecular Formular: C16H16F2N3NaO5S
Molecular Mass: 423.3669164
Monoisotopic Mass: 423.06764235
SMILES and InChIs

SMILES:
COc1ccnc(c1OC)CS(=O)c1[n-]c2ccc(cc2n1)OC(F)F.O.[Na+]
Canonical SMILES:
COc1c(OC)ccnc1CS(=O)c1[n-]c2c(n1)cc(cc2)OC(F)F.O.[Na+]
InChI:
InChI=1S/C16H14F2N3O4S.Na.H2O/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;/h3-7,15H,8H2,1-2H3;;1H2/q-1;+1;
InChIKey:
CGJRLPRCWSHOFU-UHFFFAOYSA-N

Cite this record

CBID:154709 http://www.chembase.cn/molecule-154709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide hydrate
IUPAC Traditional name
sodium pantoprazole(1-) hydrate
Synonyms
5-(difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole sodium salt hydrate
Pantozol hydrate
Protonix hydrate
Pantoprazole sodium hydrate
CAS Number
718635-09-7
PubChem SID
162248847
PubChem CID
23684923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P0021 external link Add to cart Please log in.
Data Source Data ID
PubChem 23684923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.539164  H Acceptors
H Donor LogD (pH = 5.5) 2.1709936 
LogD (pH = 7.4) 2.1729388  Log P 2.1757534 
Molar Refractivity 90.6627 cm3 Polarizability 35.624905 Å3
Polar Surface Area 83.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: ≥20 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
Storage Condition
desiccated expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C16H14F2N3O4S · Na · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P0021 external link
Biochem/physiol Actions
Pantoprazole is a gastric proton pump inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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