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Molecule
Zilpaterol
CAS: 117827-79-9 · C14H19N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117827-79-9
- Molecular Formula
- C14H19N3O2
- Molecular Mass
- 261.33 g/mol
Identifiers
CAS Registry Number
117827-79-9
SMILES
CC(C)N[C@H]1CCn2c(O)nc3cccc(c32)[C@@H]1O
InChI Key
ZSTCZWJCLIRCOJ-BJBPJPDTNA-N
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
Names and Synonyms
- Zilpaterol Synonym
- Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]-, (6R,7R)-rel- Synonym
- Imidazo[4,5,1-jk][1]benzazepin-2(1H)-one, 4,5,6,7-tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]-, trans-(±)- Synonym
- rel-(6R,7R)-4,5,6,7-Tetrahydro-7-hydroxy-6-[(1-methylethyl)amino]imidazo[4,5,1-jk][1]benzazepin-2(1H)-one Synonym
- RU 42173 Synonym
- Zilpaterol Synonym
- trans-(±)-Zilpaterol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.33 g/mol | CAS Common Chemistry |
| 261.325 g/mol | RDKit | |
| 262.333 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.31 Ų | RDKit |
| 76.85 Ų | chempirical lib | |
| LogP | 1.5455999999999996 | RDKit |
| 1.5456 | RDKit | |
| Molar Refractivity | 73.03430000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 261.147726848 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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| 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.
External Resources
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MW = 261.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19N3O2.
