Back to Search
Molecule
Metaproterenol Sulfate
CAS: 5874-97-5 · C11H19NO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5874-97-5
- Molecular Formula
- C11H19NO7S
- Molecular Mass
- 309.34 g/mol
Identifiers
CAS Registry Number
5874-97-5
SMILES
CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChI Key
KSADBGVWHQJPAL-UHFFFAOYSA-N
InChI
InChI=1S/C11H17NO3.H2O4S/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
Names and Synonyms
- Metaproterenol Sulfate Common Name
- 1,3-Benzenediol, 5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, sulfate (2:1) Synonym
- Benzyl alcohol, 3,5-dihydroxy-α-[(isopropylamino)methyl]-, sulfate (2:1) (salt) Synonym
- 1,3-Benzenediol, 5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, sulfate (2:1) (salt) Synonym
- Alotec Synonym
- 3,5-Dihydroxy-α-[(isopropylamino)methyl]benzyl alcohol sulfate (2:1) (salt) Synonym
- Metaproterenol sulfate (2:1) (salt) Synonym
- Orciprenaline sulfate (2:1) (salt) Synonym
- Metaproterenol sulfate Synonym
- Orciprenaline sulfate Synonym
- Alupent Synonym
- Th 152 Synonym
- 1-(3,5-Dihydroxyphenyl)-1-hydroxy-2-isopropylaminoethane sulfate Synonym
- Astmopent Synonym
- Metaprel Synonym
- (±)-Orciprenaline sulfate Synonym
- dl-Metaproterenol sulfate Synonym
- dl-Orciprenaline sulfate Synonym
- Novasmasol Synonym
- Metaproterenol hemisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.34 g/mol | CAS Common Chemistry |
| 309.34000000000003 g/mol | RDKit | |
| 309.333 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.OC=1C=C(O)C=C(C1)C(O)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO3.H2O4S/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=KSADBGVWHQJPAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202-203 °C | CAS Common Chemistry |
| Name | Metaproterenol sulfate | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 0.4763999999999998 | RDKit |
| 0.4764 | RDKit | |
| Molar Refractivity | 72.04750000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 309.08822294799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 309.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H19NO7S.
