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53345-15-6 molecular structure
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1-[2-(pyridin-2-yl)ethyl]piperazine

ChemBase ID: 31108
Molecular Formular: C11H17N3
Molecular Mass: 191.27278
Monoisotopic Mass: 191.14224756
SMILES and InChIs

SMILES:
N1(CCc2ncccc2)CCNCC1
Canonical SMILES:
N1CCN(CC1)CCc1ccccn1
InChI:
InChI=1S/C11H17N3/c1-2-5-13-11(3-1)4-8-14-9-6-12-7-10-14/h1-3,5,12H,4,6-10H2
InChIKey:
NJUNCRDVGUBYCB-UHFFFAOYSA-N

Cite this record

CBID:31108 http://www.chembase.cn/molecule-31108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(pyridin-2-yl)ethyl]piperazine
IUPAC Traditional name
piperazine, 2-pyridylethyl-
Synonyms
1-(2-(pyridin-2-yl)ethyl)piperazine
2-[2-(Piperazin-1-yl)ethyl]pyridine
1-[2-(Pyridin-2-yl)ethyl]piperazine 97%
1-(2-Pyridin-2-yl-ethyl)-piperazine
CAS Number
53345-15-6
MDL Number
MFCD01748645
PubChem SID
160994415
PubChem CID
566605

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.7369938  LogD (pH = 7.4) -1.3746341 
Log P 0.47952643  Molar Refractivity 57.3764 cm3
Polarizability 22.741596 Å3 Polar Surface Area 28.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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