for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Desiccated Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Bufuralol (Ro 3-4787) hydrochloride is a potent non-selective, orally active β-adrenoreceptor antagonist with partial agonist activity. Bufuralol hydrochloride is a CYP2D6 probe substrate
In Vitro
Bufuralol (Ro 3-4787) hydrochloride is widely used in the characterization of CYP2D6 activity, and possesses aromatic rings and a basic nitrogen that are characteristic of CYP2D6 substrates. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
Bufuralol (Ro 3-4787) hydrochloride metabolism mediated by NADPH exhibits biphasic kinetics and is less efficient than that observed in the presence of cumene hydroperoxide (CuOOH) in and monkey intestines, in agreement with the observations in the livers. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
IC50& Target:β adrenergic receptor
| Canonical Smiles | CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O.Cl |
|---|---|
| IUPAC Name | 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;hydrochloride |
| InChIKey | KJBONRGCLLBWCJ-UHFFFAOYSA-N |
| INCHI | 1S/C16H23NO2.ClH/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4;/h6-9,13,17-18H,5,10H2,1-4H3;1H |
| Isomeric SMILES | CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O.Cl |
| Molecular Weight | 297.82 |
| Reaxy-Rn | 4848330 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4848330&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofurans |
| Alternative Parents | Aralkylamines Benzenoids Heteroaromatic compounds Furans Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Dialkylamines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives Aromatic alcohols |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzofuran - Aralkylamine - Benzenoid - Heteroaromatic compound - Furan - Secondary alcohol - 1,2-aminoalcohol - Oxacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Aromatic alcohol - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
| External Descriptors | Not available |
| Solubility | Ethanol : 15 mg/mL (50.37 mM; Need ultrasonic and warming) DMSO : 10 mg/mL (33.58 mM; Need ultrasonic and warming) |
|---|---|
| Melt Point(°C) | 143-146° C |
| Molecular Weight | 297.820 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 297.15 Da |
| Monoisotopic Mass | 297.15 Da |
| Topological Polar Surface Area | 45.400 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 287.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
