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53531-01-4 molecular structure
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ethyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxylate

ChemBase ID: 179158
Molecular Formular: C17H26N2O5
Molecular Mass: 338.39874
Monoisotopic Mass: 338.18417194
SMILES and InChIs

SMILES:
c1(c(ccc(c1OC)CN1CCN(CC1)C(=O)OCC)OC)OC
Canonical SMILES:
CCOC(=O)N1CCN(CC1)Cc1ccc(c(c1OC)OC)OC
InChI:
InChI=1S/C17H26N2O5/c1-5-24-17(20)19-10-8-18(9-11-19)12-13-6-7-14(21-2)16(23-4)15(13)22-3/h6-7H,5,8-12H2,1-4H3
InChIKey:
RPRSCQFIVQGRJO-UHFFFAOYSA-N

Cite this record

CBID:179158 http://www.chembase.cn/molecule-179158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxylate
IUPAC Traditional name
ethyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxylate
Synonyms
4-[(2,3,4-Trimethoxyphenyl)methyl]-1-piperazinecarboxylic Acid Ethyl Ester
Trimetazidine N-Carboxylic Acid Ethyl Ester
CAS Number
53531-01-4
PubChem SID
164235068
PubChem CID
10616979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T795530 external link Add to cart
PubChem 10616979 external link
Data Source Data ID Price
TRC
T795530 external link Add to cart Please log in.
Data Source Data ID
PubChem 10616979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0361122  LogD (pH = 7.4) 1.4817097 
Log P 1.4917418  Molar Refractivity 90.6838 cm3
Polarizability 35.345615 Å3 Polar Surface Area 60.47 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 - T795530 external link
Trimetazidine N-Carboxylic Acid Ethyl Ester is impurity of Trimetazidine (T795610). Trimetazidine impurity H.

REFERENCES

REFERENCES

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  • • Szwed, H., et al.: Clin. Drug Invest., 19, 1 (2000)
  • • Thoppil, S., et al.: J. Pharm. Biomed. Anal., 25, 15 (2000)
  • • Wang, Z., et al.: Pharmazie, 62, 27 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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