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Nalmefene Hydrochloride
CAS: 58895-64-0 | C21H26ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58895-64-0
Molecular Formula:
C21H26ClNO3
Molecular Mass:
375.90 g/mol
Names and Synonyms:
Nalmefene Hydrochloride
Morphinan-3,14-diol, 17-(cyclopropylmethyl)-4,5-epoxy-6-methylene-, hydrochloride (1:1), (5α)-
Morphinan-3,14-diol, 17-(cyclopropylmethyl)-4,5-epoxy-6-methylene-, hydrochloride, (5α)-
NIH 10365
Nalmefene hydrochloride
Revex
Identifiers:
SMILES:
C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChI:
InChI=1S/C21H25NO3.ClH/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H/t16-,19+,20+,21-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 | 375.90 g/mol | CAS Common Chemistry |
| 375.89600000000013 g/mol | RDKit | |
| 375.160121372 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C2C3=C1OC4C(=C)CCC5(O)C(N(CCC345)CC6CC6)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25NO3.ClH/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H/t16-,19+,20+,21-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GYWMRGWFQPSQLK-OPHZJPRHSA-N | CAS Common Chemistry |
| Name | Nalmefene hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.93000000000001 Ų | RDKit |
| LogP | 2.9343000000000017 | RDKit |
| Molar Refractivity | 101.17860000000003 | RDKit |
