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102625-64-9 molecular structure
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5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole

ChemBase ID: 96436
Molecular Formular: C16H15F2N3O3S
Molecular Mass: 367.3704064
Monoisotopic Mass: 367.0802188
SMILES and InChIs

SMILES:
n1c(c(c(cc1)OC)OC)CSc1nc2c(ccc(c2)OC(F)F)[nH]1
Canonical SMILES:
COc1c(nccc1OC)CSc1nc2c([nH]1)ccc(c2)OC(F)F
InChI:
InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
InChIKey:
UKILEIRWOYBGEJ-UHFFFAOYSA-N

Cite this record

CBID:96436 http://www.chembase.cn/molecule-96436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
IUPAC Traditional name
5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfanyl}-1H-1,3-benzodiazole
Synonyms
5-(Difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulphanyl}-1H-benzimidazole
5-(Difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]thio}-1H-benzimidazole
5-(Difluoromethoxy)-2-[[(3,4-dimethoxy-2-pyridinyl)methyl]thio]-1H-benzimidazole
Pantoprazole Thioether
Pantoprazole Sulfide
5-Difluoromethoxy-2-{[(3,4-dimethoxy-2-pyridinyl)methyl]thio}-1H-benzimidazole
CAS Number
102625-64-9
MDL Number
MFCD07368273
PubChem SID
162083085
PubChem CID
9799341

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.611473  H Acceptors
H Donor LogD (pH = 5.5) 2.9966562 
LogD (pH = 7.4) 3.29709  Log P 3.3026543 
Molar Refractivity 88.6803 cm3 Polarizability 35.27024 Å3
Polar Surface Area 69.26 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
Beige Solid expand Show data source
Melting Point
109-115°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Harmful expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P183020 external link
A metabolite of Pantoprazole (P183000), an antiulcerative, gastric pump inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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