Atomoxetine

Base Information

• Chemical Name: Atomoxetine
• CAS No.: 83015-26-3
• Molecular Formula: C₁₇H₂₁NO
• Molecular Weight: 255.36
• Hs Code.: 2922299090
• European Community (EC) Number: 617-427-9
• UNII: ASW034S0B8
• DSSTox Substance ID: DTXSID9044297
• Nikkaji Number: J525.770K
• Wikipedia: Atomoxetine
• Wikidata: Q417240
• NCI Thesaurus Code: C74141
• RXCUI: 38400
• Pharos Ligand ID: 6F1APR11NCH5
• Metabolomics Workbench ID: 42679
• ChEMBL ID: CHEMBL641
• Mol file: 83015-26-3.mol

Synonyms:139603, LY;atomoxetine;Atomoxetine HCl;atomoxetine hydrochloride;HCl, Atomoxetine;Hydrochloride, Atomoxetine;LY 139603;N-methyl-gamma-(2-methylphenoxy)benzenepropanamine hydrochloride;Strattera;tomoxetine;Tomoxetine Hydrochloride, (+)-isomer - T351671;tomoxetine hydrochloride, (+-)-isomer;tomoxetine hydrochloride, (-)-isomer

Chemical Property of Atomoxetine

Chemical Property:

• Vapor Pressure: 2.95E-06mmHg at 25°C
• Refractive Index: 1.552
• Boiling Point: 389 °C at 760 mmHg
• PKA: 10.15±0.10(Predicted)
• Flash Point: 164.1 °C
• PSA: 21.26000
• Density: 1.023 g/cm³
• LogP: 4.33020
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 255.162314293
• Heavy Atom Count: 19
• Complexity: 237

Purity/Quality:

99%, ^*data from raw suppliers

(R)-Atomoxetine 97% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Drug Classes: Central Nervous System Stimulants
• Canonical SMILES: CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2
• Isomeric SMILES: CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2
• Recent ClinicalTrials: Stimulant vs. Non-stimulant Treatments and Reward Processing in Drug-naive Youth at SUD Risk
• Recent EU Clinical Trials: Crossover, Double-blind, Phase 2 Study of a Fixed Dose Combination of Atomoxetine and Acetazolamide Versus Placebo in Obesity Hypoventilation Syndrome
• Recent NIPH Clinical Trials: Effect of combination treatment of atomoxetine and oxybutynin
• Uses: (R)-Tomoxetine is a compound active at novel site on receptor-operated calcium channels useful for treatment of neurological disorders and diseases.

Technology Process of Atomoxetine

There total 53 articles about Atomoxetine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

-(-)-1-chloro-3-phenyl-3-(2-methylphenoxy)propane (114446-47-8) + methylamine (74-89-5) → (R)-tomoxetine (105314-52-1,105314-53-2,63940-51-2,83015-26-3)

Guidance literature:

In ethanol; water; at 130 ℃;

DOI:10.1016/j.tetlet.2004.11.052

Reference yield: 89.51%

2-Fluorotoluene (95-52-3) + (R)-N-methyl-3-phenyl-3-hydroxypropylamine (115290-81-8) → (R)-tomoxetine (105314-52-1,105314-53-2,63940-51-2,83015-26-3)

Guidance literature:

(R)-N-methyl-3-phenyl-3-hydroxypropylamine; With potassium hydroxide; In dimethyl sulfoxide; at 130 ℃; for 1h;

2-Fluorotoluene; In dimethyl sulfoxide; at 130 ℃;

Reference yield: 84.0%

(R)-N-(ethoxycarbonyl)-3-(2-methylphenoxy)-3-phenyl-1-propanamine → (R)-tomoxetine (105314-52-1,105314-53-2,63940-51-2,83015-26-3)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; Heating;

DOI:10.1016/S0957-4166(02)00537-2

upstream raw materials:

2-methylchlorobenzene

(R)-N-methyl-3-phenyl-3-hydroxypropylamine

(R)-3-(2-methylphenoxy)-3-phenylprop-1-yl methanesulfonate

methylamine

Downstream raw materials:

S-rivastigmine-atomoxetine

(R)-atomoxetine oxalate

(-)-N-tert-butoxycarbonyl-N-methyl-3-phenyl-3-(2-methylphenoxy)propanamine

atomoxetine hydrochloride

Refernces

1- Or 3-(3-amino-2-hydroxy-1-phenyl propyl)-1,3-dihydro-2H-benzimidazol-2- ones: Potent, selective, and orally efficacious norepinephrine reuptake inhibitors

10.1021/jm900888c

The research focuses on the development of potent, selective, and orally efficacious norepinephrine reuptake inhibitors (NRIs). The purpose of this study was to create a novel series of 1-(3-amino-2-hydroxy-1-phenyl propyl)-1,3-dihydro-2H-benzimidazol-2-ones that could selectively inhibit the human norepinephrine transporter (hNET) while demonstrating selectivity over the human serotonin (hSERT) and dopamine transporters (hDAT). The researchers synthesized and tested various compounds, leading to the discovery of several potent NRI candidates with low nanomolar hNET potency and excellent selectivity. Notably, compounds 20 and 22 showed similar potency to known NRI drugs like reboxetine and atomoxetine, along with good pharmacokinetic profiles and significant efficacy in reducing tail skin temperature in a telemetric rat model, suggesting potential for treating conditions associated with norepinephrine deficiency, including acute and neuropathic pain.

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