Vortioxetine Bromo Impurity HBr

CAT: 1596-AR-V05996-01Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V05996-01Size:100 Units

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CAS Number

2725536-51-4

Synonyms

1-[2-[ (3-bromo-2,4-dimethylphenyl) thio]phenyl]piperazine hydrobromide

Molecular Formula

C18H21BrN2S; HBr

Molecular Weight

377.34; 80.91

API Name

Vortioxetine

Chemical Information

3-Bromo-vortioxetine Hydrobromide

CAS Number	2725536-51-4
PubChem CID	171382419
IUPAC Name	1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]piperazine;hydrobromide
Molecular Formula	C18H22Br2N2S
Molecular Weight	458.3
Topological Polar Surface Area	40.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	23
Formal Charge	0
Complexity	348

SMILES

CC1=C(C(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C)Br.Br

InChI

InChI=1S/C18H21BrN2S.BrH/c1-13-7-8-16(14(2)18(13)19)22-17-6-4-3-5-15(17)21-11-9-20-10-12-21;/h3-8,20H,9-12H2,1-2H3;1H

InChIKey

YUHHIMMHWAGFCY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2725536-51-4

CID: 171382419

Formula: C18H22Br2N2S

MW: 458.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	458.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	457.98500
Monoisotopic Mass	455.98705
Topological Polar Surface Area	40.6 Å²
Heavy Atom Count	23
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	2
Compound Is Canonicalized	Yes

Catalog	Name
AR-V07044-01	Vortioxetine Impurity 5 HBr
AR-V07061-01	Vortioxetine Impurity 38 HBr
AR-V07041-01	Vortioxetine Impurity 12 HBr
AR-V07179-01	Vortioxetine Para Impurity HBr Salt
AR-V07069-01	N-Methyl Vortioxetine HBr
AR-V06023-01	Vortioxetine HBr Benzyl Alcohol Solvate
AR-E01489-01	7-Bromo Epinastine (Impurity B) HBr
AR-V06055-01	2-Desmethyl 3-Methyl Vortioxetine HBr
AR-V07070-01	Vortioxetine Impurity 61
AR-V07073-01	Vortioxetine Impurity 91

Catalog	Name
CS-EO-02731	N-Nitroso Vortioxetine Bromo Impurity
RM-O201501-01	Vortioxetine Impurity A
CS-P-01761	Vortioxetine Impurity 25
CS-P-01759	Vortioxetine Impurity 23
CS-P-01232	Vortioxetine Impurity 14
CS-P-01231	Vortioxetine Impurity 13
CS-P-01227	Vortioxetine Impurity 3
CS-O-54581	Vortioxetine Impurity 52
CS-O-16868	Vortioxetine Impurity 24
HY-Z10677-01	Vortioxetine impurity 9