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Esmolol
CAS: 81147-92-4 | C16H25NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81147-92-4
Molecular Formula:
C16H25NO4
Molecular Mass:
295.38 g/mol
Names and Synonyms:
Esmolol
Benzenepropanoic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, methyl ester
Esmolol
ASL 8052-001
(±)-Esmolol
3-(4-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)propionic acid methyl ester
Identifiers:
SMILES:
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChI:
InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
Key Properties
Melting Point
48-50 °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 | 295.38 g/mol | CAS Common Chemistry |
| 295.379 g/mol | RDKit | |
| 295.17835828 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCC1=CC=C(OCC(O)CNC(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AQNDDEOPVVGCPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-50 °C | CAS Common Chemistry |
| Name | Esmolol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.79 Ų | RDKit |
| LogP | 1.5298999999999996 | RDKit |
| Molar Refractivity | 81.41950000000004 | RDKit |
