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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 Mass
- 337.39 g/mol
Identifiers
CAS Registry Number
51022-70-9
SMILES
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.O=S(=O)(O)O
InChI Key
OVICLFZZVQVVFT-UHFFFAOYSA-N
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)
Names and Synonyms
- Salbutamol Sulfate Common Name
- Medolin Synonym
- 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, sulfate (2:1) Synonym
- 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, sulfate (2:1) (salt) Synonym
- Salbutamol hemisulfate Synonym
- Salbutamol sulfate Synonym
- Venetlin Synonym
- Albuterol sulfate Synonym
- Albuterol hemisulfate Synonym
- dl-Salbutamol sulfate Synonym
- (±)-Salbutamol sulfate Synonym
- Proventil Synonym
- Almotex Synonym
- Airet Synonym
- Asmalin Synonym
- Anebron Synonym
- Asmadil Synonym
- Asmatol Synonym
- Asmaven Synonym
- Asmavent Synonym
- Asmidon Synonym
- Asmol Uni-Dose Synonym
- Asthalin Synonym
- Broncho-Spray Synonym
- Broncovaleas Synonym
- Bronter Synonym
- Bugonol Synonym
- Butamol Synonym
- Buto-Asma Synonym
- Butotal Synonym
- Asmanil Synonym
- Asmasal Synonym
- Dilatamol Synonym
- Farcolin Synonym
- Grafalin Synonym
- Instavent Synonym
- Libretin Synonym
- Mozal Synonym
- Novosalmol Synonym
- Parasma Synonym
- Respax Synonym
- Salbetol Synonym
- Salbron Synonym
- Salbulin Synonym
- Salbusian Synonym
- Salbutalan Synonym
- Salbutan Synonym
- Salbutol Synonym
- Salbuven Synonym
- Salbuvent Synonym
- Salmaplon Synonym
- Salomol Synonym
- Sedalin Synonym
- Suprasma Synonym
- Theosal Synonym
- Tobybron Synonym
- Vencronyl Synonym
- Ventilan Synonym
- Ventimax Synonym
- Ventolin Rotacaps Synonym
- Buventol Synonym
- Cobutolin Synonym
- Aerolin Synonym
- Ecovent Synonym
- Ventelin Synonym
- Salbutard Synonym
- Volma Synonym
- Cetsim Synonym
- Salbutine Synonym
- Ventodiscks Synonym
- Loftan Synonym
- Salbumol Synonym
- Sch 13949W sulfate Synonym
- NSC 289928 Synonym
- Ventorline CR Synonym
- Salbovent Synonym
- Ventorain Synonym
- Salorain Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.39 g/mol | CAS Common Chemistry |
| 337.394 g/mol | RDKit | |
| 337.387 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OC1=CC=C(C=C1CO)C(O)CNC(C)(C)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=OVICLFZZVQVVFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186.91 °C | CAS Common Chemistry |
| Name | Salbutamol sulfate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 147.32 Ų | RDKit |
| LogP | 0.6532000000000003 | RDKit |
| 0.6532 | RDKit | |
| Molar Refractivity | 80.92250000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 337.11952307599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
