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Molecule
Trimetazidine Dihydrochloride
CAS: 13171-25-0 · C14H24Cl2N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13171-25-0
- Molecular Formula
- C14H24Cl2N2O3
- Molecular Mass
- 339.26 g/mol
Identifiers
CAS Registry Number
13171-25-0
SMILES
COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl
InChI Key
VYFLPFGUVGMBEP-UHFFFAOYSA-N
InChI
InChI=1S/C14H22N2O3.2ClH/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;2*1H
Names and Synonyms
- Trimetazidine Dihydrochloride Common Name
- Piperazine, 1-[(2,3,4-trimethoxyphenyl)methyl]-, hydrochloride (1:2) Synonym
- Piperazine, 1-(2,3,4-trimethoxybenzyl)-, dihydrochloride Synonym
- Piperazine, 1-[(2,3,4-trimethoxyphenyl)methyl]-, dihydrochloride Synonym
- Trimetazidine dihydrochloride Synonym
- Vastarel Synonym
- S 4004 Synonym
- 1-(2,3,4-Trimethoxybenzyl)piperazine dihydrochloride Synonym
- Vastarel F Synonym
- Yoshimilon Synonym
- Kyurinett Synonym
- Trivedon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.26 g/mol | CAS Common Chemistry |
| 339.263 g/mol | RDKit | |
| 339.257 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=C(C(OC)=C1OC)CN2CCNCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N2O3.2ClH/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;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=VYFLPFGUVGMBEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-228 °C | CAS Common Chemistry |
| Name | Trimetazidine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 |
| 42.96 Ų | RDKit | |
| 42.73 Ų | chempirical lib | |
| LogP | 1.9612000000000007 | RDKit |
| 1.9612 | RDKit | |
| Molar Refractivity | 88.74070000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 338.11639798799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
External Resources
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MW = 339.26 g/mol. Edit any field — others recompute live.
