GRADE & PURITY 10mM in DMSO

Synonyms

Dibenzyl(2-chloroethyl)amine | LP00687 | MLS000069666 | NC00571 | NSC 290312 | Normodyne (TN) | [(dimethylamino)methyl]dimethylamine | 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride | 2-Hydroxy-5-(1-hydroxy-2-[(1-methyl-3-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Labetalol HCl is a dual antagonist for both selective alpha1-adrenergic and nonselective beta-adrenergic receptors, used in the treatment of high blood pressure.

Specifications

Synonyms

Dibenzyl(2-chloroethyl)amine | LP00687 | MLS000069666 | NC00571 | NSC 290312 | Normodyne (TN) | [(dimethylamino)methyl]dimethylamine | 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride | 2-Hydroxy-5-(1-hydroxy-2-[(1-methyl-3-

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Competitive β-adrenoceptor antagonist.

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

Adrenergic receptor antagonist

Names and Identifiers

• Canonical Smiles: CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl
• IUPAC Name: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride
• InChIKey: WQVZLXWQESQGIF-UHFFFAOYSA-N
• INCHI: 1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H
• Isomeric SMILES: CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O.Cl
• WGK Germany: 3
• RTECS: CV5376000
• Molecular Weight: 364.87
• Reaxy-Rn: 5322652
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5322652&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylamides
• Alternative Parents: Benzamides Benzoyl derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Secondary alcohols Primary carboxylic acid amides Amino acids and derivatives 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylamide - Benzamide - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Vinylogous acid - Amino acid or derivatives - 1,2-aminoalcohol - Carboxamide group - Secondary alcohol - Primary carboxylic acid amide - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxygen compound - Aromatic alcohol - Amine - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
• 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

Associated Targets(Human)

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

Discover Target: ADRB2

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

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

Discover Target: ADRB1

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

POLI Tchem DNA polymerase iota (116820 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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LMNA Tbio Prelamin-A/C (36751 Activities)

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

Discover Target: HPGD

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

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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ADRB1 Tclin Adrenergic receptor beta (1214 Activities)

Discover Target: ADRB1

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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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Plasmodium falciparum (966862 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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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Rce1 CAAX prenyl protease 2 (2 Activities)

Discover Target: Rce1

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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STE24 CAAX prenyl protease 1 (95 Activities)

Discover Target: STE24

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

Adra2c Adrenergic receptor alpha-2 (3313 Activities)

Discover Target: Adra2c

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

Adra1b Adrenergic receptor alpha (950 Activities)

Discover Target: Adra1b

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 364.900 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 364.155 Da
• Monoisotopic Mass: 364.155 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 385.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Haibo You, Ben Chen, Liqun Fang, Tingting Lin, Ping Xu, Chu Chu, Shengqiang Tong.  (2022)  Analytical enantioseparation of N-alkyl drugs by reversed-phase liquid chromatography with carboxymethyl-β-cyclodextrin as mobile phase additive.  CHIRALITY,  35  (1): (58-66).  [PMID:36345792] [10.1002/chir.23516]

2. Ke Li, Xiaoyan Jia, Dawei Guo, Haiming Wang, Haonan Shui, Hongbo Qi, Hua Zhang.  (2025)  CGKRK-targeted lipid nanoparticles enhance in vivo rosiglitazone delivery to the placenta to ameliorate murine preeclampsia.  iScience,  28  (8): (112744).  [PMID:40703437] [10.1016/j.isci.2025.112744]