(+)-Penbutolol
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Basic information
- CAS
38363-41-6- Standard SMILES
CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1- InChIKey
KQXKVJAGOJTNJS-OAHLLOKOSA-N- Molecular formula
- C18H29NO2
- Average molar mass
- 291.4 g/mol
- Monoisotopic mass
- 291.21982917
Overview
(+)-Penbutolol is an aromatic ether.
Names & identifiers
- Preferred name
- (+)-Penbutolol
- IUPAC
- (2R)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol
- English name
- Isopenbutolol
- Molecular formula
- C18H29NO2
- Molecular weight
- 291.43
Names & synonyms
(+)-Penbutolol38363-41-6IsopenbutololD-PENBUTOLOL(2r)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-ol(R)-Penbutolol(+)-Penbutolol ((R)-Penbutolol; (+)-Isopenbutolol)R-(+)-Isopenbutolol(+)-IsopenbutololCCRIS 2854Penbutolol, (+)-(+)-(R)-Penbutolol
Show more names
(+)-Isopenbutolol)(+)Penbutolol,(+) Penbutolol
NCGC00016841-012-Propanol, 1-(2-cyclopentylphenoxy)-3-((1,1-dimethylethyl)amino)-, (R)-CAS-38363-32-53MVQ8H3X65orb1708111SCHEMBL1652319SCHEMBL31572112DTXSID00191720
Database identifiers
- CAS
38363-41-6- PubChem CID
- 162302
- DTXSID
DTXSID00191720- ChEBI
CHEBI:180966- UNII
- 3MVQ8H3X65
- Nikkaji
- J428.530A
Properties
Computed structural propertiesFilling in
- XLogP
- 4.2
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Boiling point
- 438.2 · 438.2±40.0 °C(Predicted)
- Density
- 1.03 · 1.030±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- form
- Solid
- pka
- 13.9 · 13.90±0.20(Predicted)
- color
- White to off-white
Chemistry & industry
Additional notes
DefinitionChEBI: (+)-Penbutolol is an aromatic ether.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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