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Tolperisone Hydrochloride
CAS: 3644-61-9 | C16H24ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3644-61-9
Molecular Formula:
C16H24ClNO
Molecular Mass:
281.83 g/mol
Names and Synonyms:
Tolperisone Hydrochloride
1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-, hydrochloride (1:1)
Propiophenone, 2,4′-dimethyl-3-piperidino-, hydrochloride
1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-, hydrochloride
Mydocalm
1-Piperidino-2-methyl-3-(4-methylphenyl)propan-3-one hydrochloride
Tolperisone hydrochloride
Muscalm
Midocalm
Tolisartine
N 553
Isocalm
Besnoline
Kineorl
Naismeritin
Minacalm
Atmosgen
Metosomin
Menopatol
Abbsa
Arantoick
2,4′-Dimethyl-3-piperidinopropiophenone hydrochloride
Tolpidol
Tolfree
Biocalm
Identifiers:
SMILES:
Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl
InChI:
InChI=1S/C16H23NO.ClH/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;/h6-9,14H,3-5,10-12H2,1-2H3;1H
Key Properties
Melting Point
176-177 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 281.83 g/mol | CAS Common Chemistry |
| 281.82699999999994 g/mol | RDKit | |
| 281.154642068 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(C1=CC=C(C=C1)C)C(C)CN2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO.ClH/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17;/h6-9,14H,3-5,10-12H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZBUVYROEHQQAKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-177 °C | CAS Common Chemistry |
| Name | Tolperisone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 3.721520000000003 | RDKit |
| Molar Refractivity | 82.21250000000005 | RDKit |
