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160098-11-3 molecular structure
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sodium 5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide

ChemBase ID: 176221
Molecular Formular: C16H14F2N3NaO4S
Molecular Mass: 405.3516364
Monoisotopic Mass: 405.05707766
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[n-]c(n2)[S@](=O)Cc1nccc(c1OC)OC)OC(F)F.[Na+]
Canonical SMILES:
COc1c(OC)ccnc1C[S@@](=O)c1[n-]c2c(n1)cc(cc2)OC(F)F.[Na+]
InChI:
InChI=1S/C16H14F2N3O4S.Na/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;/q-1;+1/t26-;/m1./s1
InChIKey:
YNWDKZIIWCEDEE-UFTMZEDQSA-N

Cite this record

CBID:176221 http://www.chembase.cn/molecule-176221.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
IUPAC Traditional name
sodium 5-(difluoromethoxy)-2-[(R)-(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide
Synonyms
6-(Difluoromethoxy)-2-[(R)-[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole Sodium Salt
5-(Difluoromethoxy)-2-[(R)-[(3,4-dimethoxy-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole Sodium Salt
(R)-(+)-Pantoprazole Sodium Salt
CAS Number
160098-11-3
PubChem SID
164232131
PubChem CID
45588105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P182990 external link Add to cart
PubChem 45588105 external link
Data Source Data ID Price
TRC
P182990 external link Add to cart Please log in.
Data Source Data ID
PubChem 45588105 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

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P182990 external link
The R-enantiomer of Pantoprazole (P183000).

REFERENCES

REFERENCES

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  • • Simon, W.A., et al.: Biochem. Pharmacol., 39, 1799 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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