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Vortioxetine

CAT: 0127-BUP15037-06Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15037-06Size:500 mg
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CAS Number
508233-74-7
Synonyms
Lu AA 21004
Purity
=95%
Smiles
S(C1=C(C=CC=C1)N2CCNCC2)C3=C(C)C=C(C)C=C3

Chemical Information

Vortioxetine

Vortioxetine is an N-arylpiperazine in which the aryl group is specified as 2-[(2,4-dimethylphenyl)sulfanyl]phenyl. Used (as its hydrobromide salt) for treatment of major depressive disorder. It has a role as an antidepressant, an anxiolytic drug, a serotonergic agonist and a serotonergic antagonist. It is an aryl sulfide and a N-arylpiperazine. It is a conjugate base of a vortioxetine(1+).

CAS Number508233-74-7
PubChem CID9966051
IUPAC Name1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
Molecular FormulaC18H22N2S
Molecular Weight298.4
XLogP4.2
Topological Polar Surface Area40.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity316
SMILES
CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C
InChI
InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
InChIKey
YQNWZWMKLDQSAC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vortioxetine
CAS: 508233-74-7
CID: 9966051
Formula: C18H22N2S
MW: 298.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.4
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass298.15036988
Monoisotopic Mass298.15036988
Topological Polar Surface Area40.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity316
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-15414-01Vortioxetine
HY-15414S3Vortioxetine-d3
HY-15414S2Vortioxetine-d4
CS-P-01754Para-Vortioxetine
TMIJ-0130-01Vortioxetine-d8
468762-01Vortioxetine Sulfone
468759-01Vortioxetine Hydrobromide
HY-15414A-01Vortioxetine (hydrobromide)

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