Esmolol hydrochloride - ≥99% , Beta-1 adrenergic receptor antagonist, CAS No.81161-17-3, Beta-1 adrenergic receptor antagonist

CAS: 81161-17-3 Cat. No.: E304708 분자식: C₁₆H₂₆ClNO₄ 분자량: 331.84 EC 번호: 636-017-0

GRADE & PURITY ≥99%

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 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

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)

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

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.

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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작업 유형

ANTAGONIST

작동 메커니즘

Beta-1 adrenergic receptor antagonist

참고

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

순수함

≥99%

이름과 식별자

• Pubchem Sid: 488187371
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187371
• 정식 스마일: 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
• 이성체 SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O.Cl
• 분자량: 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
    • 분류 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

HepG2 (196354 Activities)

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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관련 대상(비인간)

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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작용 메커니즘

화학 및 물리적 특성

• 감도: Moisture sensitive
• 녹는점(°C): 89.0-90.6 °C
• 분자량: 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

참고 문헌

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]