Esmolol hydrochloride - 10mM in DMSO , Beta-1 adrenergic receptor antagonist, CAS No.81161-17-3, Beta-1 adrenergic receptor antagonist

CAS: 81161-17-3 Cat. No.: E426101 Peso molecular: 331.84 Número EC: 636-017-0

GRADE & PURITY 10mM in DMSO

Synonyms

CCG-220890 | Esmolol hydrochloride- Bio-X | ESMOLOL HYDROCHLORIDE DOUBLE STRENGTH IN PLASTIC CONTAINER | 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester hydrochloride | Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

CCG-220890 | Esmolol hydrochloride- Bio-X | ESMOLOL HYDROCHLORIDE DOUBLE STRENGTH IN PLASTIC CONTAINER | 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoic acid methyl ester hydrochloride | Benzenepropanoic acid, 4-(2-hydroxy-3-((1-methylethyl)

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Ultrashort-acting β 1 adrenoceptor antagonist (β 1 receptor occupancy = 84.7%); the primary site of activity is on sinus node and atrioventricular (AV) nodal conduction systems. Antiarrhythmic agent.

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Mecanismo de acción

Beta-1 adrenergic receptor antagonist

Nombres e identificadores

• Sonrisas canónicas: CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O.Cl
• IUPAC Name: methyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
• InChIKey: GEKNCWBANDDJJL-UHFFFAOYSA-N
• INCHI: 1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H
• Isómeros SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O.Cl
• Peso molecular: 331.84
• Reaxy-Rn: 5185568
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5185568&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fatty acid esters Alkyl aryl ethers Methyl esters Secondary alcohols Amino acids and derivatives 1,2-aminoalcohols Monocarboxylic acids and derivatives Dialkylamines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Methyl ester - 1,2-aminoalcohol - Amino acid or derivatives - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Secondary amine - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• External Descriptors: hydrochloride

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

Objetivos asociados (humanos)

HepG2 (196354 Activities)

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 89.0-90.6 °C
• Peso molecular: 331.800 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 331.155 Da
• Monoisotopic Mass: 331.155 Da
• Topological Polar Surface Area: 67.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 288.000
• 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

Referencias

1. Qinghao Cao, Chao Chen, Jun Huang, Dantong Shen, Haolin Chen, Huiqing Zhong, Zhiming Liu, Zhouyi Guo.  (2022)  Mussel-inspired hydrogels for fast fabrication of flexible SERS tape for point-of-care testing of β-blockers.  ANALYST,  147  (16): (3652-3661).  [PMID:35839093] [10.1039/D2AN00688J]

2. Zhang Yanjiao, Guo Yanxian, Wang Wen, Fang Xianglin, Cong Yanguang, Li Shaoxin.  (2026)  Machine learning-assisted wearable SERS-microfluidic system for rapid detection of sweat biomarkers and stimulants.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,      [PMID:41673135] [10.1007/s00216-026-06347-y]