GRADE & PURITY Moligand™, ≥98%

Synonyms

Sectral | N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butyramide hydrochloride | M&B 17803A | CHEBI:2380 | CCRIS 1102 | Acetanol | Neptal | CAS-34381-68-5 | Acebutolol HCL | Wesfalin | NSC-757412 | Prent | IL-17803A | Acebutolol hydrochlorid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Sectral | N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butyramide hydrochloride | M&B 17803A | CHEBI:2380 | CCRIS 1102 | Acetanol | Neptal | CAS-34381-68-5 | Acebutolol HCL | Wesfalin | NSC-757412 | Prent | IL-17803A | Acebutolol hydrochlorid

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Acebutolol Hydrochloride is an antihypertensive, antianginal, antiarrhythmic cardioselective β-adrenergic receptor (β-AR) antagonist.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Beta-1 adrenergic receptor antagonist

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758753
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758753
• Canonical Smiles: CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl
• IUPAC Name: N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydrochloride
• InChIKey: KTUFKADDDORSSI-UHFFFAOYSA-N
• INCHI: 1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H
• Isomeric SMILES: CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C.Cl
• WGK Germany: 3
• RTECS: ES5235000
• Molecular Weight: 372.89
• Reaxy-Rn: 6080568
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6080568&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Anilides Phenoxy compounds Phenol ethers N-arylamides Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers Fatty amides Secondary carboxylic acid amides Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Dialkylamines Hydrocarbon derivatives Organic chloride salts Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Anilide - Phenoxy compound - Benzoyl - Phenol ether - N-arylamide - Aryl alkyl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Fatty amide - Benzenoid - Fatty acyl - Amino acid or derivatives - Secondary carboxylic acid amide - 1,2-aminoalcohol - Secondary alcohol - Carboxamide group - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Organic salt - Organic chloride salt - Amine - Alcohol - Organic zwitterion - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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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

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO, methanol, and water.; DMSO 75 mg/mL Water 75 mg/mL Ethanol 75 mg/mL
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 143-145°C
• Molecular Weight: 372.900 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 372.182 Da
• Monoisotopic Mass: 372.182 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 400.000
• 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

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16. Chen-Yan Hu, Xin-Yu Yang, Li-Li Hu, Hao Liu, Jia-Nan Chen, Ling-Mei Gao, Zheng-Yu Dong.  (2025)  Role of S(IV) in enhancing permanganate oxidation of emerging contaminants: pH dependence of reactive species generation.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2025.115365]

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18. Qianqian Liu, Qi Chen, Wenhao Zhang, Ru Liu, Dingxuan Li, Qingcui Chu.  (2025)  Zeolite imidazolate framework-67 reinforced hollow-fiber liquid-phase microextraction of typical flavor enhancers in dairy products followed by electrophoretic analysis.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.108146]

19. Mingsha Jie, Amei Zhu, Bing Zhu, Jiaxin He, Shengkai Lan, Xingang Lang, Yanhong Bai.  (2025)  A ratiometric fluorescent sensor based on AIE nanoparticles and nitrogen-doped carbon dots for rapid and sensitive detection of acetamiprid in rice.  NEW JOURNAL OF CHEMISTRY,      [PMID:] [10.1039/D5NJ00612K]

20. Ru Yin, Mingdong Chang, Rui Ma, Jianqiao Wang, Nana Wang, Tangfu Xiao, Hirofumi Hirai.  (2025)  Insights into the Imidaclothiz Biodegradation by the White-Rot Fungus Phanerochaete sordida YK-624 under Ligninolytic Conditions.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:40360430] [10.1021/acs.jafc.5c01521]

21. Yan Yang, Shuojie Wang, Wenxin Mai, Shiyu Wei, Guixiang Teng, Peng Pu, Jiaxing Zhao, Yongqiang Tian.  (2025)  Unique Design of Functionalized Covalent Organic Frameworks for Highly Selective Removal of Cyano-Neonicotinoids.  Nanomaterials,  15  (20): (1596).  [PMID:41149564] [10.3390/nano15201596]

22. Tingting Zhou, Biao Zhang, Xuan Xie, Yuanxi Liu, Hailiang Li, Hongyu Jin, Yongqiang Lin, Feng Wei, Ying Wang.  (2025)  Construction and Application of Indirect Competitive Enzyme-Linked Immunosorbent Assay for Acetamiprid in Traditional Chinese Medicine.  Toxics,  13  (11): (982).  [PMID:41304534] [10.3390/toxics13110982]

23. Chenyu Wu, Chang Zhang, Chuxin Liao, Lin Lyv, Lingyun Chen, Fengfeng Wang, Zhengzheng Zhou.  (2026)  Polymorphic Cocrystallization: Substantially enhancing aceclofenac solubility across diverse pH conditions.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2026.145434]

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