Atomoxetine HCl - ≥98% , Norepinephrine transporter inhibitor, CAS No.82248-59-7, Norepinephrine transporter inhibitor

CAS: 82248-59-7 Cat. No.: A129721 Molecular Weight: 291.82 EC Number: 629-925-3

GRADE & PURITY ≥98%

Synonyms

HCl, Atomoxetine | (R)-N-Methyl-?-(2-methylphenoxy)-benzenepropanamine hydrochloride | (r)-n-methyl-gamma-(2-methylphenoxy)-benzenepropanamine hydrochloride | AKOS015920150 | Atomoxetine hydrochloride | Atomoxetine hydrochloride [USAN] | BM164222 | s3175

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Atomoxetine is a selective norepinephrine (NE) transporter inhibitor with Ki of 5 nM, with 15- and 290-fold lower affinity for human 5-HT and DA transporters.
A selective SLC6A2 inhibitor.

Specifications

Synonyms

HCl, Atomoxetine | (R)-N-Methyl-?-(2-methylphenoxy)-benzenepropanamine hydrochloride | (r)-n-methyl-gamma-(2-methylphenoxy)-benzenepropanamine hydrochloride | AKOS015920150 | Atomoxetine hydrochloride | Atomoxetine hydrochloride [USAN] | BM164222 | s3175

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Tomoxetine hydrochloride (Atomoxetine, LY 139603) is a competitive and specific inhibitor of SLC6A2 while demonstrating weak ST and DAT inhibition as studied in synaptosomes of rat hypothalamus. Additionally, studies indicate that this (-) optical isomer

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.

Action Type

INHIBITOR

Mechanism of action

Norepinephrine transporter inhibitor

Note

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. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2.Cl
• IUPAC Name: (3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;hydrochloride
• InChIKey: LUCXVPAZUDVVBT-UNTBIKODSA-N
• INCHI: 1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1
• Isomeric SMILES: CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2.Cl
• WGK Germany: 1
• Alternate CAS: 83015-26-3
• Molecular Weight: 291.82
• Reaxy-Rn: 6691924
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6691924&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 Toluenes Aralkylamines Alkyl aryl ethers Dialkylamines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Toluene - Aralkylamine - Monocyclic benzene moiety - Secondary aliphatic amine - Ether - Secondary amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Hydrochloride - 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)

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

Discover Target: SLC6A2

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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HepG2 (196354 Activities)

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ENGASE Tchem Endo-beta-N-acetylglucosaminidase (63 Activities)

Discover Target: ENGASE

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

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

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

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

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

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

Discover Target: ABCC4

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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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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Rattus norvegicus (775804 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

• Solubility: DMSO 58 mg/mL Water 2 mg/mL Ethanol 37 mg/mL
• Sensitivity: Moisture & Heat sensitive
• Specific Rotation[α]: -42° (C=1,MeOH)
• Melt Point(°C): 167.0 - 171.0 °C
• Molecular Weight: 291.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 291.139 Da
• Monoisotopic Mass: 291.139 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 237.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• 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. Jieqing Feng, Qisheng Zhong, Ting Zhou.  (2022)  Online Pressure Change Focusing-Supercritical Fluid Selective Extraction Chromatography for Analyzing Chiral Drugs in Microliter-Scale Plasma Samples.  ANALYTICAL CHEMISTRY,      [PMID:36356211] [10.1021/acs.analchem.2c03892]

2. Yutong You, Xu Wang, Kaiqi Ma, Jiaru Li, Ying Peng, Jiang Zheng.  (2021)  Metabolic Activation of Atomoxetine Mediated by Cytochrome P450 2D6.  CHEMICAL RESEARCH IN TOXICOLOGY,      [PMID:34431675] [10.1021/acs.chemrestox.1c00216]