N-Hydroxy Vortioxetine

CAT: 1596-AR-V07074-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V07074-02Size:25 Units

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CAS Number

1393644-67-1

Synonyms

4- (2- ((2,4-dimethylphenyl) thio) phenyl) piperazin-1-ol

Molecular Formula

C18H22N2OS

Molecular Weight

314.45

API Name

Vortioxetine

Chemical Information

N-Hydroxy Vortioxetine

CAS Number	1393644-67-1
PubChem CID	118489532
IUPAC Name	1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-hydroxypiperazine
Molecular Formula	C18H22N2OS
Molecular Weight	314.4
XLogP	4.2
Topological Polar Surface Area	52
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	346

SMILES

CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCN(CC3)O)C

InChI

InChI=1S/C18H22N2OS/c1-14-7-8-17(15(2)13-14)22-18-6-4-3-5-16(18)19-9-11-20(21)12-10-19/h3-8,13,21H,9-12H2,1-2H3

InChIKey

SFZVSIQLKIWKAK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1393644-67-1

CID: 118489532

Formula: C18H22N2OS

MW: 314.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	314.4
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	314.14528450
Monoisotopic Mass	314.14528450
Topological Polar Surface Area	52 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	346
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-V06016-01	N-Nitroso Vortioxetine
AR-V01903-01	N-Acetyl Vortioxetine
AR-V06018-01	N-Methyl Vortioxetine
AR-V01886-01	N-Formyl Vortioxetine
AR-V07043-01	N-Nitroso Vortioxetine Sulfoxide
AR-V01890-01	N-Hydroxylated Vortioxetine Glucuronide
AR-V01895-01	N- (2-Bromophenyl) Vortioxetine
AR-V07069-01	N-Methyl Vortioxetine HBr
AR-V06014-01	N-Methyl Vortioxetine Hydrobromide
AR-V06162-01	Vortioxetine N-Tosyl Impurity

Catalog	Name
459175-01	N-Hydroxy Vortioxetine
CS-O-44008	Vortioxetine Hydroxy Metabolite
459177-01	N-Hydroxy Vortioxetine O-β-D-Glucuronide Sodium Salt
TRC-N620560-10MG	N-Nitroso Vortioxetine
CS-O-58676	N-Methyl Vortioxetine
RM-O201514-01	Vortioxetine Impurity N
RM-O201575-01	N-Nitroso-Vortioxetine
TRC-H996005-0.5MG	N-Hydroxy Vortioxetine O-beta-D-Glucuronide Sodium Salt
CS-EO-01252	N-Nitroso Vortioxetine Impurity
TRC-S699310-100MG	N’-(2-Sulfanylphenyl) Vortioxetine