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108-49-6 molecular structure
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(2R,6S)-2,6-dimethylpiperazine

ChemBase ID: 89516
Molecular Formular: C6H14N2
Molecular Mass: 114.18876
Monoisotopic Mass: 114.11569846
SMILES and InChIs

SMILES:
N1[C@H](CNC[C@H]1C)C
Canonical SMILES:
C[C@@H]1CNC[C@@H](N1)C
InChI:
InChI=1S/C6H14N2/c1-5-3-7-4-6(2)8-5/h5-8H,3-4H2,1-2H3/t5-,6+
InChIKey:
IFNWESYYDINUHV-OLQVQODUSA-N

Cite this record

CBID:89516 http://www.chembase.cn/molecule-89516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,6S)-2,6-dimethylpiperazine
IUPAC Traditional name
(2R,6S)-2,6-dimethylpiperazine
Synonyms
cis-2,6-Dimethylpiperazine
cis-2,6-Dimethylpiperazine
cis-2,6-Dimethylpiperazine 98+%
顺-2,6-二甲基哌嗪
CAS Number
108-49-6
21655-48-1
EC Number
203-588-9
MDL Number
MFCD07772435
MFCD00005956
Beilstein Number
79881
PubChem SID
162076396
PubChem CID
6950261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6950261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.3636115  LogD (pH = 7.4) -2.2065456 
Log P 0.10434322  Molar Refractivity 34.2864 cm3
Polarizability 14.118806 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
108-111°C expand Show data source
108-111°C expand Show data source
Boiling Point
162°C expand Show data source
162°C expand Show data source
Flash Point
45°C expand Show data source
45°C(113°F) expand Show data source
Storage Warning
Flammable/Irritant/Light Sensitive/Hygroscopic expand Show data source
Light Sensitive & Hygroscopic expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN1325 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H228-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
95+% expand Show data source
99+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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