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120003-84-1 molecular structure
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disodium 2-[(5-carboxylato-4-methoxy-3-methylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazol-1-ide

ChemBase ID: 175885
Molecular Formular: C17H15N3Na2O5S
Molecular Mass: 419.36264
Monoisotopic Mass: 419.05278016
SMILES and InChIs

SMILES:
c1cc(cc2c1[n-]c(n2)S(=O)Cc1ncc(c(c1C)OC)C(=O)[O-])OC.[Na+].[Na+]
Canonical SMILES:
COc1c(C)c(ncc1C(=O)[O-])CS(=O)c1[n-]c2c(n1)cc(cc2)OC.[Na+].[Na+]
InChI:
InChI=1S/C17H17N3O5S.2Na/c1-9-14(18-7-11(16(21)22)15(9)25-3)8-26(23)17-19-12-5-4-10(24-2)6-13(12)20-17;;/h4-7H,8H2,1-3H3,(H2,19,20,21,22);;/q;2*+1/p-2
InChIKey:
MPYYXGKWXYQANB-UHFFFAOYSA-L

Cite this record

CBID:175885 http://www.chembase.cn/molecule-175885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 2-[(5-carboxylato-4-methoxy-3-methylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazol-1-ide
IUPAC Traditional name
disodium 2-[(5-carboxylato-4-methoxy-3-methylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazol-1-ide
Synonyms
4-Methoxy-6-[[(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]methyl]-5-methyl-3-pyridinecarboxylic Acid Sodium Salt
Omeprazole Acid Disodium Salt
CAS Number
120003-84-1
PubChem SID
164231795
PubChem CID
51346631

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O635005 external link Add to cart
PubChem 51346631 external link
Data Source Data ID Price
TRC
O635005 external link Add to cart Please log in.
Data Source Data ID
PubChem 51346631 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7260838  H Acceptors
H Donor LogD (pH = 5.5) 0.45448932 
LogD (pH = 7.4) -1.2792859  Log P 1.5776707 
Molar Refractivity 107.3251 cm3 Polarizability 37.61405 Å3
Polar Surface Area 114.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
>168°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -86?C Freezer, Under Inert Atmosphere 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 - O635005 external link
A main metabolite of Omeprazole.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Renberg, L., et al.: Drug Metab. Dispos., 17, 69 (1989)
  • • Calabresi, L., et al.: Pharmacol. Res., 49, 493 (1989)
  • • Yin, O., et al.: J. Clin. Pharmacol., 44, 582 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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