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Naltrexone Hydrochloride
CAS: 16676-29-2 | C20H24ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16676-29-2
Molecular Formula:
C20H24ClNO4
Molecular Mass:
377.87 g/mol
Names and Synonyms:
Naltrexone Hydrochloride
Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, hydrochloride (1:1), (5α)-
Morphinan-6-one, 17-(cyclopropylmethyl)-4,5α-epoxy-3,14-dihydroxy-, hydrochloride
Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-, hydrochloride, (5α)-
EN 1639A
NIH 8503
Trexan
Naltrexone hydrochloride
Nalorex
Antaxone
Depade
ReVia
Identifiers:
SMILES:
Cl.O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChI:
InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/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 | 377.87 g/mol | CAS Common Chemistry |
| 377.8680000000002 g/mol | RDKit | |
| 377.139385928 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1CCC2(O)C3N(CCC42C5=C(OC14)C(O)=CC=C5C3)CC6CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RHBRMCOKKKZVRY-ITLPAZOVSA-N | CAS Common Chemistry |
| Name | Naltrexone hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.0 Ų | RDKit |
| LogP | 1.9472 | RDKit |
| Molar Refractivity | 97.04560000000004 | RDKit |
