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4164-39-0 molecular structure
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piperazine-1,4-dicarbaldehyde

ChemBase ID: 149418
Molecular Formular: C6H10N2O2
Molecular Mass: 142.1558
Monoisotopic Mass: 142.07422757
SMILES and InChIs

SMILES:
C1CN(CCN1C=O)C=O
Canonical SMILES:
O=CN1CCN(CC1)C=O
InChI:
InChI=1S/C6H10N2O2/c9-5-7-1-2-8(6-10)4-3-7/h5-6H,1-4H2
InChIKey:
CBLGQEBXWDKYDI-UHFFFAOYSA-N

Cite this record

CBID:149418 http://www.chembase.cn/molecule-149418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
piperazine-1,4-dicarbaldehyde
IUPAC Traditional name
piperazine-1,4-dicarbaldehyde
Synonyms
1,4-Diformylpiperazine
1,4-Piperazinedicarboxaldehyde
1,4-Piperazinedicarboxaldehyde
1,4-Diformylpiperazine
1,4-二甲酰基哌嗪
1,4-吡嗪二羧醛
1,4-二甲酰基哌嗪
CAS Number
4164-39-0
EC Number
224-011-7
MDL Number
MFCD00006153
Beilstein Number
121175
PubChem SID
162243583
24848969
PubChem CID
77821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6063198  LogD (pH = 7.4) -1.6063197 
Log P -1.6063197  Molar Refractivity 35.5996 cm3
Polarizability 13.547892 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126-129 °C(lit.) expand Show data source
126-129°C expand Show data source
Boiling Point
154°C/0.25mm expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C6H10N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 149772 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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