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84162-97-0 molecular structure
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1-{4-[(1E)-(5-fluoro-2-hydroxyphenyl)(hydroxyimino)methyl]piperidin-1-yl}ethan-1-one

ChemBase ID: 159275
Molecular Formular: C14H17FN2O3
Molecular Mass: 280.2947832
Monoisotopic Mass: 280.12232063
SMILES and InChIs

SMILES:
C1CC(CCN1C(=O)C)/C(=N\O)/c1c(ccc(c1)F)O
Canonical SMILES:
O/N=C(/c1cc(F)ccc1O)\C1CCN(CC1)C(=O)C
InChI:
InChI=1S/C14H17FN2O3/c1-9(18)17-6-4-10(5-7-17)14(16-20)12-8-11(15)2-3-13(12)19/h2-3,8,10,19-20H,4-7H2,1H3/b16-14+
InChIKey:
VTKDVMLLKOMPKX-JQIJEIRASA-N

Cite this record

CBID:159275 http://www.chembase.cn/molecule-159275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[(1E)-(5-fluoro-2-hydroxyphenyl)(hydroxyimino)methyl]piperidin-1-yl}ethan-1-one
IUPAC Traditional name
1-{4-[(1E)-(5-fluoro-2-hydroxyphenyl)(hydroxyimino)methyl]piperidin-1-yl}ethanone
Synonyms
(αE)-1-Acetyl-α-(5-fluoro-2-hydroxyphenyl)-N-hydroxy-4-piperidinemethanimine
(E)-1-Acetyl-α-(5-fluoro-2-hydroxyphenyl)-N-hydroxy-4-piperidinemethanimine
CAS Number
84162-97-0
PubChem SID
162253410
PubChem CID
13076402

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A175850 external link Add to cart
PubChem 13076402 external link
Data Source Data ID Price
TRC
A175850 external link Add to cart Please log in.
Data Source Data ID
PubChem 13076402 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.316012  H Acceptors
H Donor LogD (pH = 5.5) 1.0864513 
LogD (pH = 7.4) 0.7490526  Log P 1.0930299 
Molar Refractivity 72.4773 cm3 Polarizability 27.292828 Å3
Polar Surface Area 73.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Brown 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 - A175850 external link
Used in the preparation of Risperidone (R525000) impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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