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Salmeterol
CAS: 89365-50-4 | C25H37NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
89365-50-4
Molecular Formula:
C25H37NO4
Molecular Mass:
415.57 g/mol
Names and Synonyms:
Salmeterol
1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-
1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-, (±)-
4-Hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol
Salmeterol
GR 33343X
2-Hydroxymethyl-4-[1-hydroxy-2-[6-(4-phenyl-butoxy)-hexylamino]-ethyl]-phenol
2-(Hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
Identifiers:
SMILES:
OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChI:
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
Key Properties
Melting Point
75.5-76.5 °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 | 415.57 g/mol | CAS Common Chemistry |
| 415.57400000000007 g/mol | RDKit | |
| 415.272258664 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1CO)C(O)CNCCCCCCOCCCCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GIIZNNXWQWCKIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75.5-76.5 °C | CAS Common Chemistry |
| Name | Salmeterol | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 81.95 Ų | RDKit |
| LogP | 4.107400000000005 | RDKit |
| Molar Refractivity | 120.52610000000004 | RDKit |
