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2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazol-6-ol
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ChemBase ID:
170692
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Molecular Formular:
C16H14F3N3O2S
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Molecular Mass:
369.3614696
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Monoisotopic Mass:
369.07588236
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SMILES and InChIs
SMILES:
c1c(ccc2c1[nH]c(n2)SCc1c(c(ccn1)OCC(F)(F)F)C)O
Canonical SMILES:
Oc1ccc2c(c1)[nH]c(n2)SCc1nccc(c1C)OCC(F)(F)F
InChI:
InChI=1S/C16H14F3N3O2S/c1-9-13(20-5-4-14(9)24-8-16(17,18)19)7-25-15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22)
InChIKey:
KLUQLARNZLTQBV-UHFFFAOYSA-N
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Cite this record
CBID:170692 http://www.chembase.cn/molecule-170692.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazol-6-ol
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IUPAC Traditional name
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2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-3H-1,3-benzodiazol-5-ol
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Synonyms
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2-[[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]thio]-1H-benzimidazol-6-ol
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AG 1907
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5-Hydroxy Lansoprazole Sulfide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.306667
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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3.1892622
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LogD (pH = 7.4)
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3.83082
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Log P
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3.856191
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Molar Refractivity
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88.2172 cm3
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Polarizability
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34.201 Å3
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Polar Surface Area
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71.03 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent