Vortioxetine - Moligand™, ≥98% , Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 3A;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 , Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 3A;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Inhibitor of SERT

CAS: 508233-74-7 Cat. No.: V125545 Summenformel: C₁₈H₂₂N₂S Molekulargewicht: 298.45 EG-Nummer: 823-919-6 PubChem CID: 9966051

GRADE & PURITY Moligand™, ≥98%

Synonyms

Lu AA 21004 | AR-270/43507985 | GG-0052 | Lu AA 21004 | Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,4-Dimethylphenylsulfanyl)phenyl]piperazine; Lu AA 21004; Vortioxetine | VORTIOXETINE [INN] | FS-3517 | 1-[2-(2,4-dimethylphenylsulfanyl)ph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

Lu AA 21004 | AR-270/43507985 | GG-0052 | Lu AA 21004 | Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-; 1-[2-(2,4-Dimethylphenylsulfanyl)phenyl]piperazine; Lu AA 21004; Vortioxetine | VORTIOXETINE [INN] | FS-3517 | 1-[2-(2,4-dimethylphenylsulfanyl)ph

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

AGONIST, ANTAGONIST, INHIBITOR

Mechanismus der Wirkung

Agonist of 5-HT 1A receptor;Agonist of 5-HT 1B receptor;Antagonist of 5-HT 1D receptor;Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 3A;Antagonist of 5-HT 5A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Inhibitor of SERT

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488196483

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488196483

Kanonisches Lächeln

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

IUPAC Name

1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

InChIKey

YQNWZWMKLDQSAC-UHFFFAOYSA-N

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

Isomere SMILES

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

Alternative CAS-Nummer

508233-74-7

PubChem CID

9966051

MeSH-Eintrag

1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine;brintellix;Lu AA21004;Lu-AA21004;LuAA21004;vortioxetine;vortioxetine hydrobromide

Molekulargewicht

298.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Diarylthioethers m-Xylenes Thiophenol ethers Dialkylarylamines Aniline and substituted anilines Sulfenyl compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Diarylthioether - Aryl thioether - M-xylene - Xylene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Secondary aliphatic amine - Secondary amine - Azacycle - Thioether - Sulfenyl compound - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: N-arylpiperazine - aryl sulfide

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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Chemische und physikalische Eigenschaften

• Löslichkeit: ≥ 14.9 mg/mL in DMSO；≥ 4.31 mg/mL in EtOH with ultrasonic；insoluble in H2O
• Molekulargewicht: 298.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 298.15 Da
• Monoisotopic Mass: 298.15 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 316.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1