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Molecule
Labetalol Hydrochloride
CAS: 32780-64-6 · C19H25ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32780-64-6
- Molecular Formula
- C19H25ClN2O3
- Molecular Mass
- 364.87 g/mol
Identifiers
CAS Registry Number
32780-64-6
SMILES
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(=N)O)c1.Cl
InChI Key
WQVZLXWQESQGIF-UHFFFAOYSA-N
InChI
InChI=1S/C19H24N2O3.ClH/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);1H
Names and Synonyms
- Labetalol Hydrochloride Common Name
- Benzamide, 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-, hydrochloride (1:1) Synonym
- Benzamide, 2-hydroxy-5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-, monohydrochloride Synonym
- Salicylamide, 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]ethyl]-, monohydrochloride Synonym
- AH 5158A Synonym
- AH 5158 hydrochloride Synonym
- Labetalol hydrochloride Synonym
- Trandate Synonym
- Normodyne Synonym
- Presdate Synonym
- Labelol Synonym
- Labracol Synonym
- Pressalolo Synonym
- Ipolab Synonym
- Vescal Synonym
- Amipress Synonym
- Sch 15719W Synonym
- NSC 290312 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.87 g/mol | CAS Common Chemistry |
| 364.873 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(N)C1=CC(=CC=C1O)C(O)CNC(C)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24N2O3.ClH/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);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WQVZLXWQESQGIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-189 °C | CAS Common Chemistry |
| Name | Labetalol hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | 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 | 3.341670000000001 | RDKit |
| 3.3417 | RDKit | |
| Molar Refractivity | 101.99980000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 364.15537034000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 364.87 g/mol. Edit any field — others recompute live.
