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MFCD01114567 molecular structure
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2-(aminooxy)-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one hydrochloride

ChemBase ID: 39982
Molecular Formular: C12H15Cl2F3N4O2
Molecular Mass: 375.1743096
Monoisotopic Mass: 374.05241576
SMILES and InChIs

SMILES:
c1(ncc(cc1Cl)C(F)(F)F)N1CCN(C(=O)CON)CC1.Cl
Canonical SMILES:
NOCC(=O)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F.Cl
InChI:
InChI=1S/C12H14ClF3N4O2.ClH/c13-9-5-8(12(14,15)16)6-18-11(9)20-3-1-19(2-4-20)10(21)7-22-17;/h5-6H,1-4,7,17H2;1H
InChIKey:
TUMXYQHFTCYYCW-UHFFFAOYSA-N

Cite this record

CBID:39982 http://www.chembase.cn/molecule-39982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(aminooxy)-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one hydrochloride
IUPAC Traditional name
2-(aminooxy)-1-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}ethanone hydrochloride
Synonyms
2-(Aminooxy)-1-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-1-ethanone hydrochloride
1-[2-(Aminooxyacetyl]-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine hydrochloride
MDL Number
MFCD01114567
PubChem SID
161003289
PubChem CID
18525963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.049995  H Acceptors
H Donor LogD (pH = 5.5) 1.3443713 
LogD (pH = 7.4) 1.3526689  Log P 1.3527752 
Molar Refractivity 75.5149 cm3 Polarizability 27.632736 Å3
Polar Surface Area 71.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
172 - 177 °C expand Show data source
172-177°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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