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1215799-39-5 molecular structure
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5-(benzyloxy)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

ChemBase ID: 161841
Molecular Formular: C23H23N3O3S
Molecular Mass: 421.51202
Monoisotopic Mass: 421.14601261
SMILES and InChIs

SMILES:
c1cc(cc2c1[nH]c(n2)S(=O)Cc1c(c(c(cn1)C)OC)C)OCc1ccccc1
Canonical SMILES:
COc1c(C)cnc(c1C)CS(=O)c1nc2c([nH]1)ccc(c2)OCc1ccccc1
InChI:
InChI=1S/C23H23N3O3S/c1-15-12-24-21(16(2)22(15)28-3)14-30(27)23-25-19-10-9-18(11-20(19)26-23)29-13-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,26)
InChIKey:
ZUFHBARHZCYCPS-UHFFFAOYSA-N

Cite this record

CBID:161841 http://www.chembase.cn/molecule-161841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(benzyloxy)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
IUPAC Traditional name
5-(benzyloxy)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole
Synonyms
2-[[(4-Methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfinyl]-6-(phenylmethoxy)-1H-benzimidazole
5-Benzyloxy Omeprazole
CAS Number
1215799-39-5
PubChem SID
162255976
PubChem CID
45038309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B287450 external link Add to cart
PubChem 45038309 external link
Data Source Data ID Price
TRC
B287450 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 46.945557 Å3 Polar Surface Area 77.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 9.661034  H Acceptors
H Donor LogD (pH = 5.5) 4.0862093 
LogD (pH = 7.4) 4.154912  Log P 4.1579823 
Molar Refractivity 118.2749 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Red-Yellow Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B287450 external link
An intermediate in the synthesis of the metabolite of Omeprazole, an antiulcerative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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