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Zilpaterol Hydrochloride
CAS: 119520-06-8 | C14H20ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119520-06-8
Molecular Formula:
C14H20ClN3O2
Molecular Mass:
297.79 g/mol
Names and Synonyms:
Zilpaterol Hydrochloride
Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]-, hydrochloride (1:1), (6R,7R)-rel-
Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]-, monohydrochloride, trans-
Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]-, monohydrochloride, (6R,7R)-rel-
Zilmax
Zilpaterol hydrochloride
trans-(±)-Zilpaterol hydrochloride
Identifiers:
SMILES:
CC(C)N[C@H]1CCn2c(O)nc3cccc(c32)[C@@H]1O.Cl
InChI:
InChI=1/C14H19N3O2.ClH/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);1H/t11-,13-;/s2
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 | 297.79 g/mol | CAS Common Chemistry |
| 297.786 g/mol | RDKit | |
| 297.12440456 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1NC2=CC=CC3=C2N1CCC(NC(C)C)C3O | CAS Common Chemistry |
| InChI | InChI=1/C14H19N3O2.ClH/c1-8(2)15-11-6-7-17-12-9(13(11)18)4-3-5-10(12)16-14(17)19;/h3-5,8,11,13,15,18H,6-7H2,1-2H3,(H,16,19);1H/t11-,13-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=GIEFXLLRTJNFGT-JJGHYYFJNA-N | CAS Common Chemistry |
| Name | Zilpaterol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.31 Ų | RDKit |
| LogP | 1.9674000000000005 | RDKit |
| Molar Refractivity | 80.28230000000002 | RDKit |
