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65709-47-9 molecular structure
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2-(3,4,5-trimethoxyphenyl)piperazine

ChemBase ID: 22390
Molecular Formular: C13H20N2O3
Molecular Mass: 252.3095
Monoisotopic Mass: 252.14739251
SMILES and InChIs

SMILES:
N1C(CNCC1)c1cc(c(c(c1)OC)OC)OC
Canonical SMILES:
COc1cc(cc(c1OC)OC)C1NCCNC1
InChI:
InChI=1S/C13H20N2O3/c1-16-11-6-9(10-8-14-4-5-15-10)7-12(17-2)13(11)18-3/h6-7,10,14-15H,4-5,8H2,1-3H3
InChIKey:
SZZIGSBHEDAVBX-UHFFFAOYSA-N

Cite this record

CBID:22390 http://www.chembase.cn/molecule-22390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4,5-trimethoxyphenyl)piperazine
IUPAC Traditional name
2-(3,4,5-trimethoxyphenyl)piperazine
Synonyms
2-(3,4,5-Trimethoxy-phenyl)-piperazine
2-(3,4,5-Trimethoxyphenyl)piperazine
2-(3,4,5-Trimethoxyphenyl)piperazine
2-(3,4,5-三甲氧苯基)]哌嗪
CAS Number
65709-47-9
MDL Number
MFCD06245549
PubChem SID
160985697
PubChem CID
2771829

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.455581  LogD (pH = 7.4) -0.9151956 
Log P 0.5824196  Molar Refractivity 69.1212 cm3
Polarizability 27.571026 Å3 Polar Surface Area 51.75 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
87-90°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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