Bufuralol hydrochloride , CAS No.60398-91-6

CAS: 60398-91-6 Cat. No.: B650281 Formule: C₁₆H₂₄ClNO₂ Poids moléculaire: 297.82 Numéro CE: 262-216-3

Synonyms

RO-3-4787 HYDROCHLORIDE | AKOS040744905 | CCRIS 1056 | 59652-29-8 (HCl) | Bufuralol (hydrochloride) | Ro34787 | Ro-34787 | Ro-3-4787 | Ro3-4787 | Ethanol, 2-tert-butylamino-1-(7-ethyl-2-benzofuranyl)-, hydrochloride | Ro 3-4787 hydrochloride | Angium, alp

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Vue d’ensemble

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

Specifications

Synonymes

RO-3-4787 HYDROCHLORIDE | AKOS040744905 | CCRIS 1056 | 59652-29-8 (HCl) | Bufuralol (hydrochloride) | Ro34787 | Ro-34787 | Ro-3-4787 | Ro3-4787 | Ethanol, 2-tert-butylamino-1-(7-ethyl-2-benzofuranyl)-, hydrochloride | Ro 3-4787 hydrochloride | Angium, alp

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -20°C,Desiccated

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

ANTAGONIST

Noms et identifiants

Sourires canoniques

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

Isomères SMILES

CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O.Cl

Poids moléculaire

297.82

Reaxy-Rn

4848330

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4848330&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Solubilité: Ethanol : 15 mg/mL (50.37 mM; Need ultrasonic and warming) DMSO : 10 mg/mL (33.58 mM; Need ultrasonic and warming)
• Point de fusion (°C): 143-146° C
• Poids moléculaire: 297.820 g/mol
• 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

XLogP3