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

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)

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

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.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Beta-1 adrenergic receptor antagonist

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O.Cl
• Molecular Weight: 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
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

HepG2 (196354 Activities)

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Associated Targets(non-human)

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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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 89.0-90.6 °C
• Molecular Weight: 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

References

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]