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Molecule
Levalbuterol Hydrochloride
CAS: 50293-90-8 · C13H22ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50293-90-8
- Molecular Formula
- C13H22ClNO3
- Molecular Mass
- 275.78 g/mol
Identifiers
CAS Registry Number
50293-90-8
SMILES
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.Cl
InChI Key
OWNWYCOLFIFTLK-YDALLXLXSA-N
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
Names and Synonyms
- Levalbuterol Hydrochloride Synonym
- 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, hydrochloride (1:1), (α1R)- Synonym
- 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, hydrochloride, (R)- Synonym
- 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, hydrochloride, (α1R)- Synonym
- (-)-Salbutamol hydrochloride Synonym
- (R)-Salbutamol hydrochloride Synonym
- Levalbuterol hydrochloride Synonym
- Xopenex Synonym
- Levosalbutamol hydrochloride Synonym
- (R)-4-(2-(tert-Butylamino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.78 g/mol | CAS Common Chemistry |
| 275.776 g/mol | RDKit | |
| 275.773 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 275.128821244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 275.78 g/mol. Edit any field — others recompute live.
