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Levalbuterol Hydrochloride
CAS: 50293-90-8 | C13H22ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50293-90-8
Molecular Formula:
C13H22ClNO3
Molecular Mass:
275.78 g/mol
Names and Synonyms:
Levalbuterol Hydrochloride
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, hydrochloride (1:1), (α1R)-
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, hydrochloride, (R)-
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, hydrochloride, (α1R)-
(-)-Salbutamol hydrochloride
(R)-Salbutamol hydrochloride
Levalbuterol hydrochloride
Xopenex
Levosalbutamol hydrochloride
(R)-4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol hydrochloride
Identifiers:
SMILES:
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl
InChI:
InChI=1S/C13H21NO3.ClH/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;/h4-6,12,14-17H,7-8H2,1-3H3;1H/t12-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 275.78 g/mol | CAS Common Chemistry |
| 275.776 g/mol | RDKit | |
| 275.128821244 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1CO)C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21NO3.ClH/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;/h4-6,12,14-17H,7-8H2,1-3H3;1H/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OWNWYCOLFIFTLK-YDALLXLXSA-N | CAS Common Chemistry |
| Name | Levalbuterol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 1.7278 | RDKit |
| Molar Refractivity | 73.99310000000003 | RDKit |
