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Metaproterenol
CAS: 586-06-1 | C11H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 586-06-1
- Molecular Formula
- C11H17NO3
- Molecular Mass
- 211.26 g/mol
Identifiers
CAS Registry Number
586-06-1
SMILES
CC(C)NCC(O)c1cc(O)cc(O)c1
InChI Key
LMOINURANNBYCM-UHFFFAOYSA-N
InChI
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3
Names and Synonyms
- Metaproterenol Common Name
- 1,3-Benzenediol, 5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]- Synonym
- Benzyl alcohol, 3,5-dihydroxy-α-[(isopropylamino)methyl]- Synonym
- 5-[1-Hydroxy-2-[(1-methylethyl)amino]ethyl]-1,3-benzenediol Synonym
- 3,5-Dihydroxy-α-[(isopropylamino)methyl]benzyl alcohol Synonym
- Metaproterenol Synonym
- Orciprenaline Synonym
- 1-(3,5-Dihydroxyphenyl)-2-(isopropylamino)ethanol Synonym
- (±)-Orciprenaline Synonym
- (±)-Metaproterenol Synonym
- 3,5-Dihydroxy-α-[(isopropylamino)methyl]benzenemethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.26 g/mol | CAS Common Chemistry |
| 211.261 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C(O)C=C(C1)C(O)CNC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMOINURANNBYCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | Metaproterenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 1.1291999999999998 | RDKit |
| 1.1292 | RDKit | |
| Molar Refractivity | 57.870100000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 211.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
Related
Related molecules
Other compounds with formula C11H17NO3.
