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953739-57-6 molecular structure
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2-(4-methylpiperazin-1-yl)butan-1-amine

ChemBase ID: 56226
Molecular Formular: C9H21N3
Molecular Mass: 171.28314
Monoisotopic Mass: 171.17354769
SMILES and InChIs

SMILES:
N1(CCN(CC1)C)C(CN)CC
Canonical SMILES:
CCC(N1CCN(CC1)C)CN
InChI:
InChI=1S/C9H21N3/c1-3-9(8-10)12-6-4-11(2)5-7-12/h9H,3-8,10H2,1-2H3
InChIKey:
IOUVVJBTUSNJTA-UHFFFAOYSA-N

Cite this record

CBID:56226 http://www.chembase.cn/molecule-56226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylpiperazin-1-yl)butan-1-amine
IUPAC Traditional name
2-(4-methylpiperazin-1-yl)butan-1-amine
Synonyms
[2-(4-Methylpiperazin-1-yl)butyl]amine
2-(4-methyl-1-piperazinyl)-1-butanamine
2-(4-Methyl-1-piperazinyl)-1-butanamine
CAS Number
953739-57-6
MDL Number
MFCD09729869
PubChem SID
162060989
PubChem CID
16783170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16783170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -2.5310721  Log P 0.17940265 
Molar Refractivity 52.9308 cm3 Polarizability 21.17821 Å3
Polar Surface Area 32.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) -5.2457814 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C9H21N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00407 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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