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(±)-Nefopam Hydrochloride
CAS: 23327-57-3 | C17H20ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23327-57-3
Molecular Formula:
C17H20ClNO
Molecular Mass:
289.81 g/mol
Names and Synonyms:
(±)-Nefopam Hydrochloride
1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-, hydrochloride (1:1)
1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-, hydrochloride
Fenazoxine
Fenazoxine hydrochloride
Nefopam hydrochloride
R 738
Ajan
Acupan
(±)-Nefopam hydrochloride
Identifiers:
SMILES:
CN1CCOC(c2ccccc2)c2ccccc2C1.Cl
InChI:
InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H
Key Properties
Melting Point
238-242 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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 | 289.81 g/mol | CAS Common Chemistry |
| 289.806 g/mol | RDKit | |
| 289.12334194 g/mol | RDKit | |
| Canonical SMILES | Cl.O1CCN(C)CC=2C=CC=CC2C1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19NO.ClH/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18;/h2-10,17H,11-13H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CNNVSINJDJNHQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-242 °C | CAS Common Chemistry |
| Name | (±)-Nefopam hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| LogP | 3.659800000000003 | RDKit |
| Molar Refractivity | 84.26100000000005 | RDKit |
