Name: Citalopram-[d6] Oxalate
Brand: BOC Sciences
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General Information

Catalog: BLP-011561

CAS: 1246819-94-2

Molecular Formula: C20H15D6FN2O.C2H2O4

Molecular Weight: 420.46

Chemical Structure

Description	Citalopram-[d6] Oxalate is the labelled salt of Citalopram. Citalopram is an antidepressant of the selective serotonin reuptake inhibitor class. It is used to treat major depressive disorder, obsessive compulsive disorder, panic disorder, and social phobia.
Synonyms	Citalopram oxalate D6; 1-[3-(Dimethylamino-d6)propyl]-1-(4-fluorophenyl)-1,3-dizohydro-5-isobenzofurancarbonitrile Oxalate Salt; Citalopram-d6 Oxalate; Nitalapram-d6 Oxalate; Celexa-d6 Oxalate; Cipram-d6 Oxalate; Bonitrile-d6 Oxalate
IUPAC Name	1-[3-[bis(trideuteriomethyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
Related CAS	207559-01-1 (unlabelled) 59729-33-8 (unlabelled free base) 219861-08-2 (unlabelled S-isomer) 219861-53-7 (unlabelled R-isomer)
Canonical SMILES	CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C(=O)O)O
InChI	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)/i1D3,2D3;
InChI Key	KTGRHKOEFSJQNS-TXHXQZCNSA-N
Melting Point	161-164°C
Purity	95% by HPLC; 98% atom D
Solubility	Soluble in Methanol (Slightly)
Appearance	White Solid
Storage	Store at 2-8°C

Citalopram-[d6] Oxalate is an isotopically labeled compound used in various scientific and preclinical research applications. Here are some key applications of Citalopram-[d6] Oxalate:

Pharmacokinetic Studies: Citalopram-[d6] Oxalate is used in pharmacokinetic research to study the metabolism and distribution of citalopram in the body. The deuterium labeling allows for precise tracking using mass spectrometry techniques. This aids in understanding the drug’s absorption, distribution, metabolism, and excretion (ADME) properties in clinical trials.

Drug Interaction Studies: This labeled compound is valuable for investigating potential drug interactions involving citalopram. By using Citalopram-[d6] Oxalate in co-administration studies, researchers can identify metabolic pathways and enzymes that may be affected by concurrent drug administration. This information is crucial for predicting and managing potential adverse interactions in patients.

Metabolomics Research: Citalopram-[d6] Oxalate is employed in metabolomics to profile the metabolic response to citalopram treatment at a cellular or systemic level. The isotopic labeling helps differentiate the drug-derived metabolites from endogenous compounds during analytical processes. This facilitates a deeper understanding of the drug’s impact on cellular metabolism and overall physiological effects.

Analytical Method Development: The use of Citalopram-[d6] Oxalate can optimize and validate analytical methods for detecting and quantifying citalopram in biological samples. It serves as an internal standard in mass spectrometry and other chromatographic techniques, ensuring accuracy and reliability in drug monitoring assays. This is essential for therapeutic drug monitoring and compliance with regulatory standards.