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Molecule
Levalbuterol Tartrate
CAS: 661464-94-4 · C17H27NO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 661464-94-4
- Molecular Formula
- C17H27NO9
- Molecular Mass
- 389.40 g/mol
Identifiers
CAS Registry Number
661464-94-4
SMILES
CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
SQOXPNYIJRDVRE-RVHANOPWSA-N
InChI
InChI=1S/C13H21NO3.C4H6O6/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;5-1(3(7)8)2(6)4(9)10/h4-6,12,14-17H,7-8H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-;1-,2-/m01/s1
Names and Synonyms
- Levalbuterol Tartrate Synonym
- 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, (α1R)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt) Synonym
- Xopenex HFA Synonym
- Levalbuterol tartrate Synonym
- Levosalbutamol tartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.40 g/mol | CAS Common Chemistry |
| 389.40100000000007 g/mol | RDKit | |
| 389.401 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.OC1=CC=C(C=C1CO)C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21NO3.C4H6O6/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;5-1(3(7)8)2(6)4(9)10/h4-6,12,14-17H,7-8H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-;1-,2-/m01/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SQOXPNYIJRDVRE-RVHANOPWSA-N | CAS Common Chemistry |
| Name | Levalbuterol tartrate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 187.77999999999997 Ų | RDKit |
| 187.78 Ų | RDKit | |
| LogP | -0.8165999999999993 | RDKit |
| -0.8166 | RDKit | |
| Molar Refractivity | 94.03030000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 389.1685814439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 389.40 g/mol. Edit any field — others recompute live.
