Vortioxetine hydrobromide

C₁₈H₂₃BrN₂SCAS 960203-27-4379.36 g/mol

Open in Covalent MOL file

Secondary amine Sulfide Tertiary amine

Properties

Molecular formula: C₁₈H₂₃BrN₂S
Molar mass: 379.36 g/mol
Exact mass: 378.0765 Da
logP: 4.44Crippen estimate
Polar surface area: 15.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed96% of notifiers
H317 May cause an allergic skin reaction92% of notifiers
H400 Very toxic to aquatic life92% of notifiers
H410 Very toxic to aquatic life with long lasting effects98% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, P501

Identifiers

CAS number

960203-27-4

SMILES

Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1

InChIKey

VNGRUFUIHGGOOM-UHFFFAOYSA-N

InChI

InChI=1S/C18H22N2S.BrH/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;1H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-, hydrobromide (1:1)
Lu AA 21004 hydrobromide
1-[2-[(2,4-Dimethylphenyl)thio]phenyl]piperazine hydrobromide

Work with Vortioxetine hydrobromide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Vortioxetine508233-74-7Free base

Similar compounds

1-(2,4-Dimethylphenyl)piperazine1013-76-958 % similar 1-(2,5-Dimethylphenyl)piperazine1013-25-855 % similar 2-Mepp39512-51-151 % similar N-(2-Methylphenyl)piperazine hydrochloride70849-60-448 % similar 1-(2-Methoxyphenyl)piperazine hydrobromide100939-96-645 % similar 1-(2,3-Dimethylphenyl)piperazine1013-22-545 % similar 1-(3-Methylphenyl)piperazine41186-03-243 % similar 1-(2,3-Dimethylphenyl)piperazine hydrochloride80836-96-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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