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MFCD01895702 molecular structure
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2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile

ChemBase ID: 240026
Molecular Formular: C8H12N4
Molecular Mass: 164.20768
Monoisotopic Mass: 164.1061964
SMILES and InChIs

SMILES:
N#CCN1CCN(CC1)CC#N
Canonical SMILES:
N#CCN1CCN(CC1)CC#N
InChI:
InChI=1S/C8H12N4/c9-1-3-11-5-7-12(4-2-10)8-6-11/h3-8H2
InChIKey:
GWCYWDOCHPHBRW-UHFFFAOYSA-N

Cite this record

CBID:240026 http://www.chembase.cn/molecule-240026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile
IUPAC Traditional name
2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile
Synonyms
2-[4-(cyanomethyl)piperazin-1-yl]acetonitrile
MDL Number
MFCD01895702
PubChem SID
164295936
PubChem CID
258199

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-111005 external link Add to cart Please log in.
Data Source Data ID
PubChem 258199 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.92803824  LogD (pH = 7.4) -0.8913352 
Log P -0.8908466  Molar Refractivity 46.166 cm3
Polarizability 17.479641 Å3 Polar Surface Area 54.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-1.721 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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