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Isoxsuprine Hydrochloride
CAS: 579-56-6 | C18H24ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
579-56-6
Molecular Formula:
C18H24ClNO3
Molecular Mass:
337.85 g/mol
Names and Synonyms:
Isoxsuprine Hydrochloride
Benzenemethanol, 4-hydroxy-α-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, hydrochloride (1:1)
Benzyl alcohol, p-hydroxy-α-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, hydrochloride
Benzenemethanol, 4-hydroxy-α-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, hydrochloride
Norephedrine, p-hydroxy-N-(1-methyl-2-phenoxyethyl)-, hydrochloride
1-(p-Hydroxyphenyl)-2-(1′-methyl-2′-phenoxy)ethylaminopropanol-1 hydrochloride
Isoxsuprine hydrochloride
Vasodilan
Duvadilan
Isoxsuprin hydrochloride
Dilavase
Navilox
Vasoplex
Isolait
Divadilan
Suprilent
Vasotran
Vadosilan
Duviculine
Suprox SR
Tidilan
Identifiers:
SMILES:
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl
InChI:
InChI=1S/C18H23NO3.ClH/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;/h3-11,13-14,18-21H,12H2,1-2H3;1H
Key Properties
Melting Point
203-204 °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
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 | 337.85 g/mol | CAS Common Chemistry |
| 337.84700000000004 g/mol | RDKit | |
| 337.144471308 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1)C(O)C(NC(C)COC=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H23NO3.ClH/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;/h3-11,13-14,18-21H,12H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QVPSGVSNYPRFAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-204 °C | CAS Common Chemistry |
| Name | Isoxsuprine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.72 Ų | RDKit |
| LogP | 3.2930000000000024 | RDKit |
| Molar Refractivity | 94.31130000000005 | RDKit |
