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Molecule
Isoxsuprine Hydrochloride
CAS: 579-56-6 · C18H24ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 579-56-6
- Molecular Formula
- C18H24ClNO3
- Molecular Mass
- 337.85 g/mol
Identifiers
CAS Registry Number
579-56-6
SMILES
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl
InChI Key
QVPSGVSNYPRFAS-UHFFFAOYSA-N
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
Names and Synonyms
- Isoxsuprine Hydrochloride Common Name
- Benzenemethanol, 4-hydroxy-α-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, hydrochloride (1:1) Synonym
- Benzyl alcohol, p-hydroxy-α-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, hydrochloride Synonym
- Benzenemethanol, 4-hydroxy-α-[1-[(1-methyl-2-phenoxyethyl)amino]ethyl]-, hydrochloride Synonym
- Norephedrine, p-hydroxy-N-(1-methyl-2-phenoxyethyl)-, hydrochloride Synonym
- 1-(p-Hydroxyphenyl)-2-(1′-methyl-2′-phenoxy)ethylaminopropanol-1 hydrochloride Synonym
- Isoxsuprine hydrochloride Synonym
- Vasodilan Synonym
- Duvadilan Synonym
- Isoxsuprin hydrochloride Synonym
- Dilavase Synonym
- Navilox Synonym
- Vasoplex Synonym
- Isolait Synonym
- Divadilan Synonym
- Suprilent Synonym
- Vasotran Synonym
- Vadosilan Synonym
- Duviculine Synonym
- Suprox SR Synonym
- Tidilan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.85 g/mol | CAS Common Chemistry |
| 337.84700000000004 g/mol | RDKit | |
| 337.847 g/mol | RDKit | |
| 337.844 g/mol | chempirical lib | |
| 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 |
| 3.293 | RDKit | |
| Molar Refractivity | 94.31130000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 337.144471308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 337.85 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H24ClNO3.
