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Salbutamol Sulfate
CAS: 51022-70-9 | C13H23NO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51022-70-9
Molecular Formula:
C13H23NO7S
Molecular Weight:
337.394 g/mol
Names and Synonyms:
Salbutamol Sulfate
Grafalin
Farcolin
Salorain
Ventorain
Salbovent
Ventorline CR
NSC 289928
Sch 13949W sulfate
Salbumol
Loftan
Ventodiscks
Salbutine
Cetsim
Volma
Salbutard
Ventelin
Ecovent
Aerolin
Cobutolin
Buventol
Ventolin Rotacaps
Ventimax
Ventilan
Vencronyl
Tobybron
Theosal
Suprasma
Sedalin
Salomol
Salmaplon
Salbuvent
Salbuven
Salbutol
Salbutan
Salbutalan
Salbusian
Salbulin
Salbron
Salbetol
Respax
Parasma
Novosalmol
Mozal
Medolin
Libretin
Instavent
Dilatamol
Asmasal
Asmanil
Butotal
Buto-Asma
Butamol
Bugonol
Bronter
Broncovaleas
Broncho-Spray
Asthalin
Asmol Uni-Dose
Asmidon
Asmavent
Asmaven
Asmatol
Asmadil
Anebron
Asmalin
Airet
Almotex
Proventil
(±)-Salbutamol sulfate
dl-Salbutamol sulfate
Albuterol hemisulfate
Albuterol sulfate
Venetlin
Salbutamol sulfate
Salbutamol hemisulfate
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, sulfate (2:1) (salt)
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, sulfate (2:1)
Identifiers:
SMILES:
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O
InChI:
InChI=1S/C13H21NO3.H2O4S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 337.394 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 337.11952307599995 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 22 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 6 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 147.32 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6532000000000003 | RDKit |
| molecular_mass | 337.39 g/mol | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)O.OC1=CC=C(C=C1CO)C(O)CNC(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C13H21NO3.H2O4S/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=OVICLFZZVQVVFT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 186.91 °C None | Legacy Database |
| cas-name | Salbutamol sulfate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 80.92250000000004 | RDKit |
