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Methadone Hydrochloride
CAS: 1095-90-5 | C21H28ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1095-90-5
Molecular Formula:
C21H28ClNO
Molecular Weight:
345.91400000000004 g/mol
Names and Synonyms:
Methadone Hydrochloride
Synonym
3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride (1:1)
Synonym
3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride
Synonym
6-Dimethylamino-4,4-diphenyl-3-heptanone hydrochloride
Synonym
Methadone hydrochloride
Synonym
4,4-Diphenyl-6-dimethylamino-3-heptanone hydrochloride
Synonym
Mecodin
Synonym
Adolan
Synonym
Algidon
Synonym
Algolysin
Synonym
Butalgin
Synonym
Depridol
Synonym
dl-6-Dimethylamino-4,4-diphenyl-3-heptanone hydrochloride
Synonym
4,4-Diphenyl-6-dimethylamino-3-heptanone hydrochloride (±)-
Synonym
Dolophin hydrochloride
Synonym
Fenadon
Synonym
Fenadone
Synonym
Hoechst 10820
Synonym
Ketalgin hydrochloride
Synonym
dl-Methadone hydrochloride
Synonym
Miadone
Synonym
Moheptan
Synonym
Phenadone hydrochloride
Synonym
Racemic methadone hydrochloride
Synonym
(±)-Methadone hydrochloride
Synonym
Adanon hydrochloride
Synonym
Diaminon hydrochloride
Synonym
Polamidon
Synonym
Dolofin hydrochloride
Synonym
AN 148
Synonym
Mephenon
Synonym
DL-Methadone hydrochloride
Synonym
Dolophine
Synonym
Heptadon
Synonym
Adanon
Synonym
Methadose
Synonym
Ketalgin
Synonym
Amidon
Synonym
NSC 19600
Synonym
D,L-Methadone hydrochloride
Synonym
(±)-Methodone hydrochloride
Synonym
Identifiers:
SMILES:
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl
InChI:
InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 345.91400000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 345.185942196 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 24 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 7 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.713800000000005 | RDKit |
| molecular_mass | 345.91 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N(C)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=FJQXCDYVZAHXNS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 235 °C None | Legacy Database |
| cas-name | Methadone hydrochloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 103.97600000000006 | RDKit |