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161796-77-6 molecular structure
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5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole sodium

ChemBase ID: 175887
Molecular Formular: C17H19N3NaO3S
Molecular Mass: 368.40583
Monoisotopic Mass: 368.10448176
SMILES and InChIs

SMILES:
c1cc(cc2c1[nH]c(n2)[S@@](=O)Cc1c(c(c(cn1)C)OC)C)OC.[Na]
Canonical SMILES:
COc1ccc2c(c1)nc([nH]2)[S@@](=O)Cc1ncc(c(c1C)OC)C.[Na]
InChI:
InChI=1S/C17H19N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3,(H,19,20);/t24-;/m0./s1
InChIKey:
HVAJOLFRLWQQQL-JIDHJSLPSA-N

Cite this record

CBID:175887 http://www.chembase.cn/molecule-175887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole sodium
IUPAC Traditional name
5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole sodium
Synonyms
6-Methoxy-2-[(R)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-1H-benzimidazole Sodium Salt
(R)-5-Methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]sulfinyl]-1H-benzimidazole Sodium Salt
(+)-Omeprazole Sodium Salt
(R)-Omeprazole Sodium Salt
CAS Number
161796-77-6
PubChem SID
164231797
PubChem CID
9820661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O635010 external link Add to cart
PubChem 9820661 external link
Data Source Data ID Price
TRC
O635010 external link Add to cart Please log in.
Data Source Data ID
PubChem 9820661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.677577  H Acceptors
H Donor LogD (pH = 5.5) 2.361734 
LogD (pH = 7.4) 2.4305165  Log P 2.433509 
Molar Refractivity 93.6623 cm3 Polarizability 37.34941 Å3
Polar Surface Area 77.1 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
217-225°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
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O635010 external link
R-Form of Omeprazole. Gastric proton-pump inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Stenhoff, H., et al.: J. Chromatogr., 734, 191 (1999)
  • • Johnson, D.A., et al.: Expert Opin. Pharmacother., 4, 253 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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