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Molecule
(±)-Tolperisone
CAS: 728-88-1 · C16H23NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 728-88-1
- Molecular Formula
- C16H23NO
- Molecular Mass
- 245.37 g/mol
Identifiers
CAS Registry Number
728-88-1
SMILES
Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
InChI Key
FSKFPVLPFLJRQB-UHFFFAOYSA-N
InChI
InChI=1S/C16H23NO/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
Names and Synonyms
- (±)-Tolperisone Synonym
- 1-Propanone, 2-methyl-1-(4-methylphenyl)-3-(1-piperidinyl)- Synonym
- Propiophenone, 2,4′-dimethyl-3-piperidino- Synonym
- 2-Methyl-1-(4-methylphenyl)-3-(1-piperidinyl)-1-propanone Synonym
- 2,4′-Dimethyl-3-piperidinopropiophenone Synonym
- Mydeton Synonym
- Tolperisone Synonym
- Mideton Synonym
- (±)-Tolperisone Synonym
- dl-Tolperisone Synonym
- Mydetone Synonym
- NSC 107321 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.37 g/mol | CAS Common Chemistry |
| 245.36599999999993 g/mol | RDKit | |
| 245.366 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C)C(C)CN2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO/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 | CAS Common Chemistry |
| InChI Key | InChIKey=FSKFPVLPFLJRQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176-177 °C | CAS Common Chemistry |
| Name | (±)-Tolperisone | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.2997200000000024 | RDKit |
| 3.2997 | RDKit | |
| Molar Refractivity | 74.96450000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5625 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 245.177964356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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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.
External Resources
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MW = 245.37 g/mol. Edit any field — others recompute live.
