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85386-98-7 molecular structure
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1-(3-iodopyridin-2-yl)piperazine

ChemBase ID: 16264
Molecular Formular: C9H12IN3
Molecular Mass: 289.11615
Monoisotopic Mass: 289.0075954
SMILES and InChIs

SMILES:
N1(CCNCC1)c1c(cccn1)I
Canonical SMILES:
Ic1cccnc1N1CCNCC1
InChI:
InChI=1S/C9H12IN3/c10-8-2-1-3-12-9(8)13-6-4-11-5-7-13/h1-3,11H,4-7H2
InChIKey:
YEMFQTAXPFSLAE-UHFFFAOYSA-N

Cite this record

CBID:16264 http://www.chembase.cn/molecule-16264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-iodopyridin-2-yl)piperazine
IUPAC Traditional name
1-(3-iodopyridin-2-yl)piperazine
Synonyms
1-(3-Iodo-2-pyridyl)piperazine
1-(3-Iodopyridin-2-yl)piperazine
1-(3-Iodo-pyridin-2-yl)-piperazine
1-(3-碘-2-吡啶基)哌嗪
CAS Number
85386-98-7
MDL Number
MFCD04039872
PubChem SID
160979571
PubChem CID
11500225

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0971413  LogD (pH = 7.4) 0.48492467 
Log P 1.8510909  Molar Refractivity 62.7611 cm3
Polarizability 23.87937 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)
Melting Point
63.1-67.8°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
Moisture & Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97+% 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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