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40172-95-0 molecular structure
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1-(furan-2-carbonyl)piperazine

ChemBase ID: 91274
Molecular Formular: C9H12N2O2
Molecular Mass: 180.20378
Monoisotopic Mass: 180.08987763
SMILES and InChIs

SMILES:
o1cccc1C(=O)N1CCNCC1
Canonical SMILES:
O=C(c1ccco1)N1CCNCC1
InChI:
InChI=1S/C9H12N2O2/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2
InChIKey:
SADPINFEWFPMEA-UHFFFAOYSA-N

Cite this record

CBID:91274 http://www.chembase.cn/molecule-91274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(furan-2-carbonyl)piperazine
IUPAC Traditional name
1-(furan-2-carbonyl)piperazine
Synonyms
1-(2-Furoyl)piperazine
1-(2-Furoyl)piperazine 96%
furan-2-yl(piperazin-1-yl)methanone
2-Furoic piperazide
1-(2-Furoyl)piperazine
2-糠酸哌嗪
1-(2-糠酰)哌嗪
CAS Number
40172-95-0
EC Number
254-823-7
MDL Number
MFCD00038831
Beilstein Number
880196
PubChem SID
162077978
24879786
PubChem CID
550206

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4783638  LogD (pH = 7.4) -0.7644904 
Log P -0.20444347  Molar Refractivity 48.0761 cm3
Polarizability 18.227156 Å3 Polar Surface Area 45.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
65-69 °C expand Show data source
66-68°C expand Show data source
66-70°C expand Show data source
67-70 °C(lit.) expand Show data source
Boiling Point
137-140°C/0.1mm expand Show data source
66-68°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C9H12N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 558966 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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