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Molecule
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
Identifiers
CAS Registry Number
58895-64-0
SMILES
C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChI Key
GYWMRGWFQPSQLK-OPHZJPRHSA-N
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
Names and Synonyms
- Nalmefene Hydrochloride Common Name
- Morphinan-3,14-diol, 17-(cyclopropylmethyl)-4,5-epoxy-6-methylene-, hydrochloride (1:1), (5α)- Synonym
- Morphinan-3,14-diol, 17-(cyclopropylmethyl)-4,5-epoxy-6-methylene-, hydrochloride, (5α)- Synonym
- NIH 10365 Synonym
- Nalmefene hydrochloride Synonym
- Revex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.90 g/mol | CAS Common Chemistry |
| 375.89600000000013 g/mol | RDKit | |
| 375.896 g/mol | RDKit | |
| 375.893 g/mol | chempirical lib | |
| 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 |
| 52.93 Ų | RDKit | |
| 52.7 Ų | chempirical lib | |
| LogP | 2.9343000000000017 | RDKit |
| 2.9343 | RDKit | |
| Molar Refractivity | 101.17860000000003 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.619 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 375.160121372 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 |
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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 = 375.90 g/mol. Edit any field — others recompute live.
