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Ractopamine Hydrochloride
CAS: 90274-24-1 | C18H24ClNO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
90274-24-1
Molecular Formula:
C18H24ClNO3
Molecular Mass:
337.85 g/mol
Names and Synonyms:
Ractopamine Hydrochloride
Benzenemethanol, 4-hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]-, hydrochloride (1:1)
Benzenemethanol, 4-hydroxy-α-[[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]methyl]-, hydrochloride
Ractopamine hydrochloride
LY 031537
EL 737
Paylean
LY O31537
Optaflexx
Topmax 9
Identifiers:
SMILES:
CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1.Cl
InChI:
InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H
Key Properties
Melting Point
124-129 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 337.85 g/mol | CAS Common Chemistry |
| 337.84700000000004 g/mol | RDKit | |
| 337.144471308 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1)CCC(NCC(O)C2=CC=C(O)C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15;/h4-11,13,18-22H,2-3,12H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JHGSLSLUFMZUMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-129 °C | CAS Common Chemistry |
| Name | Ractopamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 3.163900000000002 | RDKit |
| Molar Refractivity | 94.20710000000003 | RDKit |
