Bisoprolol, (R)-
Basic information
- CAS
111051-40-2- Standard SMILES
CC(C)NC[C@@H](O)COc1ccc(COCCOC(C)C)cc1- InChIKey
VHYCDWMUTMEGQY-QGZVFWFLSA-N- Molecular formula
- C18H31NO4
- Average molar mass
- 325.4 g/mol
- Monoisotopic mass
- 325.22530847
Names & identifiers
- Preferred name
- Bisoprolol, (R)-
- IUPAC
- (2R)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
- English name
- R-(+)-BISOPROLOL
- Molecular formula
- C18H31NO4
- Molecular weight
- 325.44
Names & synonyms
(r)-bisoprololr-(+)-bisoprolol(+)-BisoprololBisoprolol, (R)-111051-40-2L68D148Q8NUNII-L68D148Q8N(2R)-1-(4-((2-(1-Methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol2-Propanol, 1-(4-((2-(1-methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)amino)-, (2R)-2-Propanol, 1-(4-((2-(1-methylethoxy)ethoxy)methyl)phenoxy)-3-((1-methylethyl)amino)-, (R)-RefChem:199914(2R)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
Show more names
2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (R)-2-Propanol, 1-[4-[[2-(1-methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-, (2R)-
Prestwick-05A11Tocris-0914()-Bisoprolol (hemifumarate)BIDD:GT0701SCHEMBL233810NCGC00016997-01NCGC00024868-01NCGC00024868-11
Database identifiers
- CAS
111051-40-2- PubChem CID
- 6604464
- UNII
- L68D148Q8N
- Nikkaji
- J245.721K
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 60 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 278
Physicochemical properties
- Boiling point
- 445 · 445.0±45.0 °C(Predicted)
- Density
- 1.033 · 1.033±0.06 g/cm3(Predicted)
- pka
- 13.86 · 13.86±0.20(Predicted)
- FDA UNII
- 68 D148Q8N · L68D148Q8N
Chemistry & industry
Pharmacology
Metabolism/Metabolites(+)-bisoprolol has known human metabolites that include (+)-bisoprolol, O-deisopropyl.
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Compound notes
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