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2815-34-1 molecular structure
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(2R,5S)-2,5-dimethylpiperazine

ChemBase ID: 67372
Molecular Formular: C6H14N2
Molecular Mass: 114.18876
Monoisotopic Mass: 114.11569846
SMILES and InChIs

SMILES:
N1[C@@H](CN[C@H](C1)C)C
Canonical SMILES:
C[C@@H]1NC[C@H](NC1)C
InChI:
InChI=1S/C6H14N2/c1-5-3-8-6(2)4-7-5/h5-8H,3-4H2,1-2H3/t5-,6+
InChIKey:
NSMWYRLQHIXVAP-OLQVQODUSA-N

Cite this record

CBID:67372 http://www.chembase.cn/molecule-67372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5S)-2,5-dimethylpiperazine
IUPAC Traditional name
trans-2,5-dimethylpiperazine
Synonyms
trans-2,5-Dimethylpiperazine
trans-2,5-Dimethylpiperazine
(2R,5S)-2,5-dimethylpiperazine
反式-2,5-二甲基哌嗪
CAS Number
2815-34-1
EC Number
203-409-4
000-000-0
MDL Number
MFCD00070516
Beilstein Number
79886
PubChem SID
162033107
24893545
PubChem CID
220672

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.3561428  LogD (pH = 7.4) -2.2012966 
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
115-118 °C(lit.) expand Show data source
115-119°C expand Show data source
Boiling Point
162-165 °C(lit.) expand Show data source
162-165°C expand Show data source
Flash Point
100.4 °F expand Show data source
38 °C expand Show data source
58°C(136°F) expand Show data source
Hydrophobicity(logP)
-0.446 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
TL5950000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2926 expand Show data source
UN2925 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
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
11-21 expand Show data source
11-21-34 expand Show data source
Safety Statements
16-27-36/37/39 expand Show data source
20-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H311 expand Show data source
H311-H314-H318-H228 expand Show data source
GHS Precautionary statements
P210-P280-P312 expand Show data source
P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2926 4.1/PG 2 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H14N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D179604 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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