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854159-45-8 molecular structure
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1-(2-chloropyridin-4-yl)piperazine

ChemBase ID: 294894
Molecular Formular: C9H12ClN3
Molecular Mass: 197.66468
Monoisotopic Mass: 197.07197508
SMILES and InChIs

SMILES:
Clc1nccc(N2CCNCC2)c1
Canonical SMILES:
Clc1nccc(c1)N1CCNCC1
InChI:
InChI=1S/C9H12ClN3/c10-9-7-8(1-2-12-9)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2
InChIKey:
CVBPSGWUINXSQC-UHFFFAOYSA-N

Cite this record

CBID:294894 http://www.chembase.cn/molecule-294894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloropyridin-4-yl)piperazine
IUPAC Traditional name
1-(2-chloropyridin-4-yl)piperazine
Synonyms
1-(2-Chloropyridin-4-yl)piperazine
1-(2-CHLORO-PYRIDIN-4-YL)-PIPERAZINE
CAS Number
854159-45-8
MDL Number
MFCD06738480
PubChem SID
180680425
PubChem CID
21274462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21274462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8971838  LogD (pH = 7.4) -0.29826564 
Log P 1.1519108  Molar Refractivity 54.9512 cm3
Polarizability 20.662727 Å3 Polar Surface Area 28.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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