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85803-49-2 molecular structure
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2-(thiophen-2-yl)piperazine

ChemBase ID: 66299
Molecular Formular: C8H12N2S
Molecular Mass: 168.25928
Monoisotopic Mass: 168.07211939
SMILES and InChIs

SMILES:
N1C(CNCC1)c1cccs1
Canonical SMILES:
C1CNC(CN1)c1cccs1
InChI:
InChI=1S/C8H12N2S/c1-2-8(11-5-1)7-6-9-3-4-10-7/h1-2,5,7,9-10H,3-4,6H2
InChIKey:
BFVCDPJJFUPNAQ-UHFFFAOYSA-N

Cite this record

CBID:66299 http://www.chembase.cn/molecule-66299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(thiophen-2-yl)piperazine
IUPAC Traditional name
2-(thiophen-2-yl)piperazine
Synonyms
2-(2-thienyl)piperazine
2-(2-thienyl)piperazine dihydrochloride
2-(2-Thienyl)piperazine
2-Thien-2-ylpiperazine
2-Thiophen-2-yl-piperazine
2-(2-噻吩基)哌嗪
CAS Number
85803-49-2
MDL Number
MFCD06245415
PubChem SID
162032037
PubChem CID
2771726

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0132499  LogD (pH = 7.4) -0.41898814 
Log P 0.9683147  Molar Refractivity 46.6215 cm3
Polarizability 18.66454 Å3 Polar Surface Area 24.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-84°C expand Show data source
Partition Coefficient
0.245 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic 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
95% expand Show data source
95+% expand Show data source
96% expand Show data source
98% expand Show data source
Salt Data
2 HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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