Citalopram-d6 - ≥98 atom% D,≥98% , CAS No.1190003-26-9

CAS: 1190003-26-9 Cat. No.: C337651 Summenformel: C₂₀H₁₅D₆FN₂O Molekulargewicht: 330.43 EG-Nummer: 802-386-3

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

1-[3-(Dimethylamino-d6)propyl]-1-(4-fluorophenyl)-1,3-dizohydro-5-isobenzofurancarbonitrile

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

Citalopram-d6 is a deuterium-labeled analog of Citalopram . Citalopram is a selective inhibitor of the 5-hydroxytryptamine transporter (serotonin) and therefore is a potent and selective serotonin reuptake inhibitor. Additional studies indicate that Citalopram may be a weak, allosteric modulator of serotonin in a cross-species chimeric study. Studies also indicate that Citalopram is useful for studying gene expression patterns in circulating lymphocytes. In zebrafish, Citalopram is noted to reduce the frequency of NMDA-induced locomotor rhythm involved in swimming behavor.

Specifications

Synonyme

1-[3-(Dimethylamino-d6)propyl]-1-(4-fluorophenyl)-1,3-dizohydro-5-isobenzofurancarbonitrile

Spezifikationen & Reinheit

≥98 atom% D,≥98%

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

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

Reinheit

≥98 atom% D,≥98%

Namen und Kennungen

• Pubchem Sid: 504770509
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770509
• Kanonisches Lächeln: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
• IUPAC Name: 1-[3-[bis(trideuteriomethyl)amino]propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
• InChIKey: WSEQXVZVJXJVFP-WFGJKAKNSA-N
• INCHI: 1S/C20H21FN2O/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/h4-9,12H,3,10-11,14H2,1-2H3/i1D3,2D3
• Isomere SMILES: [2H]C([2H])([2H])N(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)C([2H])([2H])[2H]
• Alternative CAS-Nummer: 59729-33-8(unlabelled)
• Molekulargewicht: 330.43
• Reaxy-Rn: 1397373
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1397373&ln=

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 Aryl fluorides Trialkylamines Oxacyclic compounds Nitriles Dialkyl ethers Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbutylamine - Isocoumaran - Fluorobenzene - Halobenzene - Aralkylamine - Aryl halide - Aryl fluoride - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Dialkyl ether - Ether - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic oxygen compound - Cyanide - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol and Water,Acetonitrile (Slightly), Aqueous Acid (Slightly), Chloroform (Slightly), Methano
• Schmelzpunkt (°C): 82-85° C
• Molekulargewicht: 330.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 330.201 Da
• Monoisotopic Mass: 330.201 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 466.000
• Isotope Atom Count: 6
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1