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113698-83-2 molecular structure
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1-[(2,4,6-trimethoxyphenyl)methyl]piperazine

ChemBase ID: 179228
Molecular Formular: C14H22N2O3
Molecular Mass: 266.33608
Monoisotopic Mass: 266.16304257
SMILES and InChIs

SMILES:
c1c(cc(c(c1OC)CN1CCNCC1)OC)OC
Canonical SMILES:
COc1cc(OC)cc(c1CN1CCNCC1)OC
InChI:
InChI=1S/C14H22N2O3/c1-17-11-8-13(18-2)12(14(9-11)19-3)10-16-6-4-15-5-7-16/h8-9,15H,4-7,10H2,1-3H3
InChIKey:
OBRWIIFFRKWIOH-UHFFFAOYSA-N

Cite this record

CBID:179228 http://www.chembase.cn/molecule-179228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2,4,6-trimethoxyphenyl)methyl]piperazine
IUPAC Traditional name
1-[(2,4,6-trimethoxyphenyl)methyl]piperazine
Synonyms
1-[(2,4,6-Trimethoxyphenyl)methyl]piperazine Hydrochloride
1-(2,4,6-Trimethoxybenzyl)piperazine Dihydrochloride
CAS Number
113698-83-2
PubChem SID
164235138
PubChem CID
13863273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T796020 external link Add to cart
PubChem 13863273 external link
Data Source Data ID Price
TRC
T796020 external link Add to cart Please log in.
Data Source Data ID
PubChem 13863273 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.214174  LogD (pH = 7.4) -0.9003884 
Log P 0.90570045  Molar Refractivity 74.7457 cm3
Polarizability 29.4092 Å3 Polar Surface Area 42.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T796020 external link
1-(2,4,6-Trimethoxybenzyl)piperazine is an impurity of Trimetazidine (T795610). Trimetazidine impurity F.

REFERENCES

REFERENCES

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  • • Ohtaka, H., et al.: Chem. Pharmaceut. Bull., 35, 2782 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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