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Molecule
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
Identifiers
CAS Registry Number
1944-12-3
SMILES
Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChI Key
SGZRQMALQBXAIQ-UHFFFAOYSA-N
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
Names and Synonyms
- Fenoterol Hydrobromide Common Name
- 1,3-Benzenediol, 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-, hydrobromide (1:1) Synonym
- Benzyl alcohol, 3,5-dihydroxy-α-[[(p-hydroxy-α-methylphenethyl)amino]methyl]-, hydrobromide Synonym
- 1,3-Benzenediol, 5-[1-hydroxy-2-[[2-(4-hydroxyphenyl)-1-methylethyl]amino]ethyl]-, hydrobromide Synonym
- 3,5-Dihydroxy-α-[[(p-hydroxy-α-methylphenethyl)amino]methyl]benzyl alc. monohydrobromide Synonym
- Th 1165a Synonym
- 1-(p-Hydroxyphenyl)-2-(β-3′,5′-dihydroxyphenyl-β-hydroxy)ethylaminopropane hydrobromide Synonym
- 3,5-Dihydroxy-α-[(p-hydroxy-α-methylphenethyl)amino]methylbenzyl alcohol hydrobromide Synonym
- 1-(3,5-Dihydroxyphenyl)-2-[2-(3-p-hydroxyphenyl)propylamino]ethanol hydrobromide Synonym
- Fenoterol hydrobromide Synonym
- Berotec Synonym
- Partusisten Synonym
- Fenoterol bromide Synonym
- Phenoterol hydrobromide Synonym
- Airum Synonym
- Dosberotec Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.27 g/mol | CAS Common Chemistry |
| 384.2700000000001 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 |
| 2.6355 | RDKit | |
| Molar Refractivity | 94.32890000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 383.07322028399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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.
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MW = 384.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H22BrNO4.
