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62089-74-1 molecular structure
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1-(pyridin-4-ylmethyl)piperazine

ChemBase ID: 24786
Molecular Formular: C10H15N3
Molecular Mass: 177.2462
Monoisotopic Mass: 177.1265975
SMILES and InChIs

SMILES:
N1(Cc2ccncc2)CCNCC1
Canonical SMILES:
N1CCN(CC1)Cc1ccncc1
InChI:
InChI=1S/C10H15N3/c1-3-11-4-2-10(1)9-13-7-5-12-6-8-13/h1-4,12H,5-9H2
InChIKey:
XZYLSJPLCLKCMR-UHFFFAOYSA-N

Cite this record

CBID:24786 http://www.chembase.cn/molecule-24786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-4-ylmethyl)piperazine
IUPAC Traditional name
1-(pyridin-4-ylmethyl)piperazine
Synonyms
1-(Pyridin-4-ylmethyl)piperazine trihydrochloride
1-(Pyridin-4-ylmethyl)piperazine
4-[(Piperazin-1-yl)methyl]piperidine
1-[(Pyridin-4-yl)methyl]piperazine 97%
CAS Number
62089-74-1
MDL Number
MFCD01320892
PubChem SID
160988093
PubChem CID
808715

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.0242574  LogD (pH = 7.4) -1.675863 
Log P 0.1610418  Molar Refractivity 53.1992 cm3
Polarizability 20.971119 Å3 Polar Surface Area 28.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
68°C/0.2mm expand Show data source
Partition Coefficient
-0.02 expand Show data source
Hydrophobicity(logP)
0.378 expand Show data source
Storage Warning
Harmful/Store under Argon 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
95+% expand Show data source
Salt Data
3HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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