Escitalopram oxalate - ≥98% , Serotonin transporter inhibitor, CAS No.219861-08-2, Serotonin transporter inhibitor

CAS: 219861-08-2 Cat. No.: E122736 Summenformel: C₂₀H₂₁FN_2O·C₂H₂O₄ Molekulargewicht: 414.43 EG-Nummer: 620-544-8 PubChem CID: 146571

GRADE & PURITY ≥98%

Synonyms

ESCITALOPRAM OXALATE (MART.) | Tox21_111535 | Entact | Escitalopram (oxalate) | (S)-Citalopram oxalate- Bio-X | (S)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile oxalate | 5-Isobenzofurancarbonitrile, 1-(3-(dimethy

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

ESCITALOPRAM OXALATE (MART.) | Tox21_111535 | Entact | Escitalopram (oxalate) | (S)-Citalopram oxalate- Bio-X | (S)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile oxalate | 5-Isobenzofurancarbonitrile, 1-(3-(dimethy

Spezifikationen & Reinheit

≥98%

Biochemische und physiologische Mechanismen

Selective serotonin reuptake inhibitor. S-enantiomer of Citalopram . Shows antidepressant and anxiolytic effects in vivo. Orally active.

Storage

Store at 2-8°C

Verschickt in

Wet ice

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

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Serotonin transporter inhibitor

Hinweis

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504757303
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757303
• Kanonisches Lächeln: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C(=O)O)O
• IUPAC Name: (1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
• InChIKey: KTGRHKOEFSJQNS-BDQAORGHSA-N
• INCHI: 1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1
• Isomere SMILES: CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C(=O)O)O
• WGK Deutschland: 3
• Alternative CAS-Nummer: 128196-01-0
• PubChem CID: 146571
• Molekulargewicht: 414.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Isocoumarans Fluorobenzenes Aralkylamines Dicarboxylic acids and derivatives Aryl fluorides Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Carboxylic acids Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Phenylbutylamine - Isocoumaran - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Dicarboxylic acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• External Descriptors: Not available

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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SLC6A4 Tclin Sodium-dependent serotonin transporter (1 Activities)

Discover Target: SLC6A4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A4 Tclin Serotonin transporter (12625 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC6A3 Tclin Dopamine transporter (10535 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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HepG2 (196354 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCB11 Tchem Bile salt export pump (2311 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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GMNN Tbio Geminin (128009 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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Zugehörige Ziele (nicht menschlich)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility in water: Practically insoluble; Slightly soluble in Methanol; Very slightly soluble in Ethanol; Insoluble in Heptane
• Empfindlichkeit: heat sensitive
• Spezifische Drehung [α]: 13° (C=1,MeOH)
• Schmelzpunkt (°C): 146 °C
• Molekulargewicht: 414.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 414.159 Da
• Monoisotopic Mass: 414.159 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 537.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3

Häufig gestellte Fragen

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 219861-08-2, the molecular formula is C22H23FN2O5, and the molecular weight is 414.43 g/mol. InChIKey KTGRHKOEFSJQNS-BDQAORGHSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.