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863029-89-4 molecular structure
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2-[(4-chloro-3,5-dimethylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazole

ChemBase ID: 166350
Molecular Formular: C16H16ClN3O2S
Molecular Mass: 349.83514
Monoisotopic Mass: 349.06517545
SMILES and InChIs

SMILES:
c1cc(cc2c1[nH]c(n2)S(=O)Cc1c(c(c(cn1)C)Cl)C)OC
Canonical SMILES:
COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)Cl)C
InChI:
InChI=1S/C16H16ClN3O2S/c1-9-7-18-14(10(2)15(9)17)8-23(21)16-19-12-5-4-11(22-3)6-13(12)20-16/h4-7H,8H2,1-3H3,(H,19,20)
InChIKey:
LZEPUBIBIWJUSW-UHFFFAOYSA-N

Cite this record

CBID:166350 http://www.chembase.cn/molecule-166350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-chloro-3,5-dimethylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazole
IUPAC Traditional name
2-[(4-chloro-3,5-dimethylpyridin-2-yl)methanesulfinyl]-5-methoxy-1H-1,3-benzodiazole
Synonyms
2-[[(4-Chloro-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-5-methoxy-1H-benzimidazole
5-Methoxy-2-[[(4-Chloro-3,5-dimethyl-pyridine-2-yl)methyl]sulfinyl]-1H-benzimidazole
4-Desmethoxy-4-chloro Omeprazole
CAS Number
863029-89-4
PubChem SID
162260483
PubChem CID
20695566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290390 external link Add to cart
PubChem 20695566 external link
Data Source Data ID Price
TRC
D290390 external link Add to cart Please log in.
Data Source Data ID
PubChem 20695566 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.677577  H Acceptors
H Donor LogD (pH = 5.5) 3.194901 
LogD (pH = 7.4) 3.193216  Log P 3.195225 
Molar Refractivity 92.0039 cm3 Polarizability 36.70299 Å3
Polar Surface Area 67.87 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
DMSO expand Show data source
Apperance
Pale Beige Solid expand Show data source
Melting Point
74-78°C 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 - D290390 external link
Impurity D from the synthesis of Omeprazole.

REFERENCES

REFERENCES

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  • • Kohl, B., et al.: J. Med. Chem., 35, 1049 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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