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Fenoterol Hydrobromide
CAS: 1944-12-3 | C17H22BrNO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1944-12-3
Molecular Formula:
C17H22BrNO4
Molecular Mass:
384.27 g/mol
Names and Synonyms:
Fenoterol Hydrobromide
1,3-Benzenediol, 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-, hydrobromide (1:1)
Benzyl alcohol, 3,5-dihydroxy-α-[[(p-hydroxy-α-methylphenethyl)amino]methyl]-, hydrobromide
1,3-Benzenediol, 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-, hydrobromide
3,5-Dihydroxy-α-[[(p-hydroxy-α-methylphenethyl)amino]methyl]benzyl alc. monohydrobromide
Th 1165a
1-(p-Hydroxyphenyl)-2-(β-3′,5′-dihydroxyphenyl-β-hydroxy)ethylaminopropane hydrobromide
3,5-Dihydroxy-α-[(p-hydroxy-α-methylphenethyl)amino]methylbenzyl alcohol hydrobromide
1-(3,5-Dihydroxyphenyl)-2-[2-(3-p-hydroxyphenyl)propylamino]ethanol hydrobromide
Fenoterol hydrobromide
Berotec
Partusisten
Fenoterol bromide
Phenoterol hydrobromide
Airum
Dosberotec
Identifiers:
SMILES:
Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChI:
InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H
Key Properties
Melting Point
222-223 °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 | 384.27 g/mol | CAS Common Chemistry |
| 384.2700000000001 g/mol | RDKit | |
| 383.07322028399994 g/mol | RDKit | |
| Canonical SMILES | Br.OC1=CC=C(C=C1)CC(NCC(O)C=2C=C(O)C=C(O)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SGZRQMALQBXAIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-223 °C | CAS Common Chemistry |
| Name | Fenoterol hydrobromide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.95 Ų | RDKit |
| LogP | 2.6355000000000004 | RDKit |
| Molar Refractivity | 94.32890000000002 | RDKit |
