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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
Names and Synonyms:
Metaproterenol Sulfate
1,3-Benzenediol, 5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, sulfate (2:1)
Benzyl alcohol, 3,5-dihydroxy-α-[(isopropylamino)methyl]-, sulfate (2:1) (salt)
1,3-Benzenediol, 5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-, sulfate (2:1) (salt)
Alotec
3,5-Dihydroxy-α-[(isopropylamino)methyl]benzyl alcohol sulfate (2:1) (salt)
Metaproterenol sulfate (2:1) (salt)
Orciprenaline sulfate (2:1) (salt)
Metaproterenol sulfate
Orciprenaline sulfate
Alupent
Th 152
1-(3,5-Dihydroxyphenyl)-1-hydroxy-2-isopropylaminoethane sulfate
Astmopent
Metaprel
(±)-Orciprenaline sulfate
dl-Metaproterenol sulfate
dl-Orciprenaline sulfate
Novasmasol
Metaproterenol hemisulfate
Identifiers:
SMILES:
CC(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
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)
Key Properties
Melting Point
202-203 °C
CAS Common Chemistry
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 | 309.34 g/mol | CAS Common Chemistry |
| 309.34000000000003 g/mol | RDKit | |
| 309.08822294799995 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 72.04750000000004 | RDKit |
