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Clenbuterol Hydrochloride
CAS: 21898-19-1 | C12H19Cl3N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21898-19-1
Molecular Formula:
C12H19Cl3N2O
Molecular Mass:
313.66 g/mol
Names and Synonyms:
Clenbuterol Hydrochloride
Benzenemethanol, 4-amino-3,5-dichloro-α-[[(1,1-dimethylethyl)amino]methyl]-, hydrochloride (1:1)
Benzyl alcohol, 4-amino-α-[(tert-butylamino)methyl]-3,5-dichloro-, monohydrochloride
Benzenemethanol, 4-amino-3,5-dichloro-α-[[(1,1-dimethylethyl)amino]methyl]-, monohydrochloride
1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol hydrochloride
NAB 365
NAB 365Cl
Clenbuterol hydrochloride
Spiropent
4-Amino-α-(tert-butylaminomethyl)-3,5-dichlorobenzyl alcohol monohydrochloride
Ventipulmin
Clenasma
Identifiers:
SMILES:
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1.Cl
InChI:
InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
Key Properties
Melting Point
174-175 °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 | 313.66 g/mol | CAS Common Chemistry |
| 313.656 g/mol | RDKit | |
| 312.056296268 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC=1C=C(C=C(Cl)C1N)C(O)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OPXKTCUYRHXSBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | Clenbuterol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | 3.418900000000001 | RDKit |
| Molar Refractivity | 80.83790000000002 | RDKit |
