5-Chloro Vortioxetine

CAT: 1596-AR-V06119-01Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-V06119-01Size:150

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CAS Number

1240670-87-4

Synonyms

1- (2- ((5-chloro-2,4-dimethylphenyl) thio) phenyl) piperazine

Molecular Formula

C18H21ClN2S

Molecular Weight

332.90

API Name

Vortioxetine

Chemical Information

1-(2-((5-Chloro-2,4-dimethylphenyl)thio)phenyl)piperazine

CAS Number	1240670-87-4
PubChem CID	46872734
IUPAC Name	1-[2-(5-chloro-2,4-dimethylphenyl)sulfanylphenyl]piperazine
Molecular Formula	C18H21ClN2S
Molecular Weight	332.9
XLogP	4.8
Topological Polar Surface Area	40.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	348

SMILES

CC1=CC(=C(C=C1SC2=CC=CC=C2N3CCNCC3)Cl)C

InChI

InChI=1S/C18H21ClN2S/c1-13-11-14(2)18(12-15(13)19)22-17-6-4-3-5-16(17)21-9-7-20-8-10-21/h3-6,11-12,20H,7-10H2,1-2H3

InChIKey

NAATYTCBJJPDHL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1240670-87-4

CID: 46872734

Formula: C18H21ClN2S

MW: 332.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	332.9
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	332.1113975
Monoisotopic Mass	332.1113975
Topological Polar Surface Area	40.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	348
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-V01868-01	3-Chloro Vortioxetine hydrochloride
AR-V01866-01	2,5-Dimethyl Vortioxetine
AR-V07044-01	Vortioxetine Impurity 5 HBr
AR-V01865-01	3,5-Dimethyl Vortioxetine
AR-V01875-01	Vortioxetine
AR-V01888-01	Vortioxetine Sulfone
AR-V01881-01	Vortioxetine Sulfoxide
AR-V01892-01	Vortioxetine HCl
AR-V01884-01	Vortioxetine Dimer
AR-V07057-01	Vortioxetine-d8

Catalog	Name
436218-01	5-Chloro-Vortioxetine Hydrobromide
CS-O-14057	4-Chloro Vortioxetine
TRC-C424140-5MG	3-Chloro-Vortioxetine Hydrobromide
CS-P-01749	Vortioxetine Impurity 5
CS-O-46087	Vortioxetine Impurity 5 hydrobromide
CS-EO-03947	Vortioxetine Impurity 5 HCl salt
CS-O-52321	N-Nitroso Vortioxetine Impurity 5
CS-O-52579	N-Nitroso 2,5-dimethylphenyl-Vortioxetine
CS-O-52578	N-Nitroso 3,5-dimethylphenyl-Vortioxetine
TRC-D293073-1G	4-Desmethyl 5-Methyl Vortioxetine Hydrochloride