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Tapentadol Hydrochloride
CAS: 175591-09-0 | C14H24ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175591-09-0
Molecular Formula:
C14H24ClNO
Molecular Mass:
257.80 g/mol
Names and Synonyms:
Tapentadol Hydrochloride
Phenol, 3-[(1R,2R)-3-(dimethylamino)-1-ethyl-2-methylpropyl]-, hydrochloride (1:1)
Phenol, 3-[3-(dimethylamino)-1-ethyl-2-methylpropyl]-, hydrochloride, [R-(R*,R*)]-
Phenol, 3-[(1R,2R)-3-(dimethylamino)-1-ethyl-2-methylpropyl]-, hydrochloride
Tapentadol hydrochloride
Nucynta
Tapal
Zyntap
Tydol
Tapenta
Identifiers:
SMILES:
CC[C@@H](c1cccc(O)c1)[C@@H](C)CN(C)C.Cl
InChI:
InChI=1S/C14H23NO.ClH/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;/h6-9,11,14,16H,5,10H2,1-4H3;1H/t11-,14+;/m0./s1
Key Properties
Melting Point
209-210 °C @ Solvent: Methyl ethyl ketone
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 | 257.80 g/mol | CAS Common Chemistry |
| 257.80499999999995 g/mol | RDKit | |
| 257.154642068 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=CC(=C1)C(CC)C(C)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H23NO.ClH/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;/h6-9,11,14,16H,5,10H2,1-4H3;1H/t11-,14+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZELFLGGRLLOERW-YECZQDJWSA-N | CAS Common Chemistry |
| Melting Point | 209-210 °C @ Solvent: Methyl ethyl ketone | CAS Common Chemistry |
| Name | Tapentadol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 3.505300000000003 | RDKit |
| Molar Refractivity | 76.10480000000005 | RDKit |
