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Molecule
Labetalol
CAS: 36894-69-6 · C19H24N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36894-69-6
- Molecular Formula
- C19H24N2O3
- Molecular Mass
- 328.41 g/mol
Identifiers
CAS Registry Number
36894-69-6
SMILES
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(=N)O)c1
InChI Key
SGUAFYQXFOLMHL-UHFFFAOYSA-N
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)
Names and Synonyms
- Labetalol Common Name
- Benzamide, 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]- Synonym
- 2-Hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]benzamide Synonym
- AH 5158 Synonym
- Labetalol Synonym
- Albetol Synonym
- Ibidomide Synonym
- (±)-Labetalol Synonym
- 2-Hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide Synonym
- 2-Hydroxy-5-(1-hydroxy-2-((4-phenylbutan-2-yl)amino)ethyl)benzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.41 g/mol | CAS Common Chemistry |
| 328.41200000000003 g/mol | RDKit | |
| 328.412 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 |
| 96.57 Ų | RDKit | |
| LogP | 2.9198700000000004 | RDKit |
| 2.9199 | RDKit | |
| 3.14 | chempirical lib | |
| Molar Refractivity | 94.75180000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 328.178692628 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
160
140
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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.
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MW = 328.41 g/mol. Edit any field — others recompute live.
