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Molecule
Tolperisone Hydrochloride
CAS: 3644-61-9 · C16H24ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3644-61-9
- Molecular Formula
- C16H24ClNO
- Molecular Mass
- 281.83 g/mol
Identifiers
CAS Registry Number
3644-61-9
SMILES
Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl
InChI Key
ZBUVYROEHQQAKL-UHFFFAOYSA-N
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
Names and Synonyms
- Tolperisone Hydrochloride Common Name
- 1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-, hydrochloride (1:1) Synonym
- Propiophenone, 2,4′-dimethyl-3-piperidino-, hydrochloride Synonym
- 1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-, hydrochloride Synonym
- Mydocalm Synonym
- 1-Piperidino-2-methyl-3-(4-methylphenyl)propan-3-one hydrochloride Synonym
- Tolperisone hydrochloride Synonym
- Muscalm Synonym
- Midocalm Synonym
- Tolisartine Synonym
- N 553 Synonym
- Isocalm Synonym
- Besnoline Synonym
- Kineorl Synonym
- Naismeritin Synonym
- Minacalm Synonym
- Atmosgen Synonym
- Metosomin Synonym
- Menopatol Synonym
- Abbsa Synonym
- Arantoick Synonym
- 2,4′-Dimethyl-3-piperidinopropiophenone hydrochloride Synonym
- Tolpidol Synonym
- Tolfree Synonym
- Biocalm Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.83 g/mol | CAS Common Chemistry |
| 281.82699999999994 g/mol | RDKit | |
| 281.827 g/mol | RDKit | |
| 281.824 g/mol | chempirical lib | |
| 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 3.721520000000003 | RDKit |
| 3.7215 | RDKit | |
| Molar Refractivity | 82.21250000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 281.154642068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 281.83 g/mol. Edit any field — others recompute live.
