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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
Names and Synonyms:
Levalbuterol Tartrate
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, (α1R)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt)
Xopenex HFA
Levalbuterol tartrate
Levosalbutamol tartrate
Identifiers:
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:
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
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 | 389.40 g/mol | CAS Common Chemistry |
| 389.40100000000007 g/mol | RDKit | |
| 389.1685814439999 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 |
| LogP | -0.8165999999999993 | RDKit |
| Molar Refractivity | 94.03030000000003 | RDKit |
