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Trimetazidine
CAS: 5011-34-7 | C14H22N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5011-34-7
Molecular Formula:
C14H22N2O3
Molecular Mass:
266.34 g/mol
Names and Synonyms:
Trimetazidine
Piperazine, 1-[(2,3,4-trimethoxyphenyl)methyl]-
Piperazine, 1-(2,3,4-trimethoxybenzyl)-
1-[(2,3,4-Trimethoxyphenyl)methyl]piperazine
Trimetazidine
1-(2,3,4-Trimethoxybenzyl)piperazine
Preductal
Vasorel
4-(2,3,4-Trimethoxybenzyl)piperazine
Preductal MB
Trimetazidine (TMZ)
TMZ
Identifiers:
SMILES:
COc1ccc(CN2CCNCC2)c(OC)c1OC
InChI:
InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3
Key Properties
Boiling Point
202.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.34 g/mol | CAS Common Chemistry |
| 266.34099999999995 g/mol | RDKit | |
| 266.163042564 g/mol | RDKit | |
| Boiling Point | 202.5 °C | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(C(OC)=C1OC)CN2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UHWVSEOVJBQKBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trimetazidine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.96000000000001 Ų | RDKit |
| LogP | 1.1176 | RDKit |
| Molar Refractivity | 74.24470000000005 | RDKit |
