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Atomoxetine-d3 (hydrochloride)

CAT: 0804-HY-110223Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-110223Size:1 mg
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Description
Atomoxetine-d3 hydrochloride is the deuterium labeled Atomoxetine hydrochloride. Atomoxetine hydrochloride is a potent and selective noradrenalin re-uptake inhibitor (Ki values are 5, 77 and 1451 nM for inhibition of radioligand binding to human NET, SERT and DAT respectively) [1][2].
CAS Number
1217776-38-9
UNSPSC
12352005
Hazard Statement
H301
Target
Adrenergic Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Neurological Disease
Solubility
10 mM in DMSO
Smiles
CC(C=CC=C1)=C1O[C@@H](C2=CC=CC=C2)CCNC([2H])([2H])[2H].Cl
Molecular Formula
C17H19D3ClNO
Molecular Weight
294.83
Precautions
H301
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]McAfee AT, Landon J, Jones M, et al. A cohort study of the risk of seizures in a pediatric population treated with atomoxetine or stimulant medications. Pharmacoepidemiol Drug Saf. 2012 Dec 26. |[3]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Atomoxetine-d3, Hydrochloride
CAS Number1217776-38-9
PubChem CID46780488
IUPAC Name(3R)-3-(2-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
Molecular FormulaC17H22ClNO
Molecular Weight294.8
Topological Polar Surface Area21.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity237
SMILES
[2H]C([2H])([2H])NCC[C@H](C1=CC=CC=C1)OC2=CC=CC=C2C.Cl
InChI
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/i2D3;
InChIKey
LUCXVPAZUDVVBT-NZDFJUHXSA-N
Chemical Structure
2D Structure
2D structure of Atomoxetine-d3, Hydrochloride
CAS: 1217776-38-9
CID: 46780488
Formula: C17H22ClNO
MW: 294.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight294.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass294.1578223
Monoisotopic Mass294.1578223
Topological Polar Surface Area21.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity237
Isotope Atom Count3
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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