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1184993-29-0 molecular structure
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6-(methoxymethoxy)-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole

ChemBase ID: 174396
Molecular Formular: C18H18F3N3O4S
Molecular Mass: 429.4134296
Monoisotopic Mass: 429.09701173
SMILES and InChIs

SMILES:
c1(ccc2c(c1)[nH]c(n2)S(=O)Cc1c(c(ccn1)OCC(F)(F)F)C)OCOC
Canonical SMILES:
COCOc1ccc2c(c1)[nH]c(n2)S(=O)Cc1nccc(c1C)OCC(F)(F)F
InChI:
InChI=1S/C18H18F3N3O4S/c1-11-15(22-6-5-16(11)27-9-18(19,20)21)8-29(25)17-23-13-4-3-12(28-10-26-2)7-14(13)24-17/h3-7H,8-10H2,1-2H3,(H,23,24)
InChIKey:
AFEHTKJYBSFNDP-UHFFFAOYSA-N

Cite this record

CBID:174396 http://www.chembase.cn/molecule-174396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(methoxymethoxy)-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole
IUPAC Traditional name
5-(methoxymethoxy)-2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-3H-1,3-benzodiazole
Synonyms
5-Hydroxy Lansoprazole Methoxymethyl ether
2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridyl]methyl]sulfinyl]-5-methoxy-O- methyl-1H-benzimidazole
CAS Number
1184993-29-0
PubChem SID
164230306
PubChem CID
45039919

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M330910 external link Add to cart
PubChem 45039919 external link
Data Source Data ID Price
TRC
M330910 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.22847  H Acceptors
H Donor LogD (pH = 5.5) 2.9193912 
LogD (pH = 7.4) 2.9324567  Log P 2.9383094 
Molar Refractivity 99.9242 cm3 Polarizability 39.272335 Å3
Polar Surface Area 86.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
140-142°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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