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219635-89-9 molecular structure
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1-(5-iodopyridin-2-yl)piperazine

ChemBase ID: 23697
Molecular Formular: C9H12IN3
Molecular Mass: 289.11615
Monoisotopic Mass: 289.0075954
SMILES and InChIs

SMILES:
c1(cnc(cc1)N1CCNCC1)I
Canonical SMILES:
Ic1ccc(nc1)N1CCNCC1
InChI:
InChI=1S/C9H12IN3/c10-8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2
InChIKey:
MKKJIJFTSAYHBW-UHFFFAOYSA-N

Cite this record

CBID:23697 http://www.chembase.cn/molecule-23697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-iodopyridin-2-yl)piperazine
IUPAC Traditional name
1-(5-iodopyridin-2-yl)piperazine
Synonyms
1-(5-Iodo-pyridin-2-yl)-piperazine
1-(5-Iodopyridin-2-yl)piperazine
1-(5-Iodo-2-pyridyl)piperazine
1-(5-Iodo-pyridin-2-yl)-piperazine
1-(5-碘-2-吡啶基)哌嗪
CAS Number
219635-89-9
MDL Number
MFCD04039867
PubChem SID
160987004
PubChem CID
17750162

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 0.45363152  Log P 1.8510909 
Molar Refractivity 62.7611 cm3 Polarizability 23.872292 Å3
Polar Surface Area 28.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) -1.1126208 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 135°C dec. expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H12IN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000247 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 Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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