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155836-78-5 molecular structure
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(2R,5S)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine

ChemBase ID: 153055
Molecular Formular: C9H18N2
Molecular Mass: 154.25262
Monoisotopic Mass: 154.14699859
SMILES and InChIs

SMILES:
C[C@@H]1CN[C@H](CN1CC=C)C
Canonical SMILES:
C[C@@H]1CN[C@H](CN1CC=C)C
InChI:
InChI=1S/C9H18N2/c1-4-5-11-7-8(2)10-6-9(11)3/h4,8-10H,1,5-7H2,2-3H3/t8-,9+/m0/s1
InChIKey:
VKUXNUOPPQWDMV-DTWKUNHWSA-N

Cite this record

CBID:153055 http://www.chembase.cn/molecule-153055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5S)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine
IUPAC Traditional name
(2R,5S)-2,5-dimethyl-1-(prop-2-en-1-yl)piperazine
Synonyms
(±)-trans-1-Allyl-2,5-dimethylpiperazine
(2R,5S)-2,5-Dimethyl-1-(2-propen-1-yl)piperazine
(2R-trans)-2,5-Dimethyl-1-(2-propenyl)piperazine
(-)-(2R,5S)-1-Allyl-2,5-dimethylpiperazine
(±)-反-1-烯丙基-2,5-二甲基哌嗪
CAS Number
155836-78-5
155766-33-9
PubChem SID
162247195
24880909
PubChem CID
10534891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10534891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2583542  LogD (pH = 7.4) -0.98852515 
Log P 1.2186409  Molar Refractivity 48.7438 cm3
Polarizability 19.424656 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Tetrahydrofuran expand Show data source
Apperance
Light Yellow to light Orange Oil expand Show data source
Boiling Point
60-61 °C/5 mmHg(lit.) expand Show data source
Flash Point
136.4 °F expand Show data source
58 °C expand Show data source
Density
0.903 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n25/D 1.4730(lit.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1993 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
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H18N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 578118 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bishop, M., et al.: Bioorg. Med. Chem. Lett., 5, 1311 (1995)
  • • Bishop, M., et al.: J. Med. Chem., 46, 623 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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