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Zilpaterol
CAS: 117827-79-9 | C14H19N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117827-79-9
Molecular Formula:
C14H19N3O2
Molecular Mass:
261.33 g/mol
Names and Synonyms:
Zilpaterol
Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]-, (6R,7R)-rel-
Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]-, trans-(±)-
rel-(6R,7R)-4,5,6,7-Tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one
RU 42173
Zilpaterol
trans-(±)-Zilpaterol
Identifiers:
SMILES:
CC(C)N[C@H]1CCn2c(O)nc3cccc(c32)[C@@H]1O
InChI:
InChI=1/C14H19N3O2/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)/t11-,13-/s2
Key Properties
Melting Point
177 °C (decomp)
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 | 261.33 g/mol | CAS Common Chemistry |
| 261.325 g/mol | RDKit | |
| 261.147726848 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=CC3=C2N1CCC(NC(C)C)C3O | CAS Common Chemistry |
| InChI | InChI=1/C14H19N3O2/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)/t11-,13-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSTCZWJCLIRCOJ-BJBPJPDTNA-N | CAS Common Chemistry |
| Melting Point | 177 °C (decomp) | CAS Common Chemistry |
| Name | Zilpaterol | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 1.5455999999999996 | RDKit |
| Molar Refractivity | 73.03430000000003 | RDKit |
