Labetolol, (S,R)-
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Basic information
- CAS
72487-31-1- Standard SMILES
C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1- InChIKey
SGUAFYQXFOLMHL-FZKQIMNGSA-N- Molecular formula
- C19H24N2O3
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.17869263
Overview
(S,R)-labetolol is a 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1S,2R-configuration.
Names & identifiers
- Preferred name
- Labetolol, (S,R)-
- IUPAC
- 2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]benzamide
Names & synonyms
(S,R)-labetololLabetolol, (S,R)-JX0KHY13ATUNII-JX0KHY13ATCHEBI:167641(S-(R*,S*))-2-Hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)benzamide2-hydroxy-5-[(1S)-1-hydroxy-2-{[(2R)-4-phenylbutan-2-yl]amino}ethyl]benzamideBenzamide, 2-hydroxy-5-(1-hydroxy-2-((1-methyl-3-phenylpropyl)amino)ethyl)-, (S-(R*,S*))-BENZAMIDE, 2-HYDROXY-5-((1S)-1-HYDROXY-2-(((1R)-1-METHYL-3-PHENYLPROPYL)AMINO)ETHYL)-2-hydroxy-5-((1S)-1-hydroxy-2-(((2R)-4-phenylbutan-2-yl)amino)ethyl)benzamideRefChem:20141983167-32-2
Show more names
R,S-Labetalol(R,S)-LabetalolR,S-Labetalol HydrochlorideSCHEMBL41231CHEMBL286812-hydroxy-5-((S)-1-hydroxy-2-(((R)-4-phenylbutan-2-yl)amino)ethyl)benzamide
Database identifiers
- CAS
72487-31-1、83167-32-2- PubChem CID
- 134045
- ChEMBL
CHEMBL28681- ChEBI
CHEBI:167641- UNII
- JX0KHY13AT
- Nikkaji
- J291.364J
Properties
Computed structural propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 95.6 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 385
Experimental & physicochemical properties
Dissociation Constants9.36
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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