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Labetalol
CAS: 36894-69-6 | C19H24N2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
36894-69-6
Molecular Formula:
C19H24N2O3
Molecular Mass:
328.41 g/mol
Names and Synonyms:
Labetalol
Benzamide, 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-
2-Hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]benzamide
AH 5158
Labetalol
Albetol
Ibidomide
(±)-Labetalol
2-Hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
2-Hydroxy-5-(1-hydroxy-2-((4-phenylbutan-2-yl)amino)ethyl)benzamide
Identifiers:
SMILES:
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(=N)O)c1
InChI:
InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
Key Properties
Melting Point
188 °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 | 328.41 g/mol | CAS Common Chemistry |
| 328.41200000000003 g/mol | RDKit | |
| 328.178692628 g/mol | RDKit | |
| Name | Labetalol | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C1=CC(=CC=C1O)C(O)CNC(C)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) | CAS Common Chemistry |
| InChI Key | InChIKey=SGUAFYQXFOLMHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.57000000000001 Ų | RDKit |
| LogP | 2.9198700000000004 | RDKit |
| Molar Refractivity | 94.75180000000003 | RDKit |
