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Citalopram Hydrobromide - 10mM in DMSO, high purity , CAS No.59729-32-7, Serotonin transporter inhibitor
Basic Description
Synonyms
citalopram hydrobromide | 59729-32-7 | Citalopram HBr | Celexa | Cipramil | 1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile hydrobromide | Elopram | Seropram | Bonitrile HBr | Nitalapram HBr | Lu 10-171-B | Citalopram (hydrobromide) | EINEC
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
Selective serotonin reuptake inhibitor. Antidepressant in vivo .
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
INHIBITOR
Mechanism of action
Serotonin transporter inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
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 Organopnictogen compounds Organofluorides Hydrocarbon derivatives Hydrobromides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenylbutylamine - Isocoumaran - Fluorobenzene - Aralkylamine - Halobenzene - Aryl fluoride - Aryl halide - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrobromide - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrobromide
INCHI
InChI=1S/C20H21FN2O.BrH/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;1H
InChIKey
WIHMBLDNRMIGDW-UHFFFAOYSA-N
Smiles
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Br
Isomeric SMILES
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Br
WGK Germany
3
RTECS
NP6313500
PubChem CID
77995
Molecular Weight
405.3
Reaxy-Rn
5368282
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
183 °C(dec.)
Molecular Weight
405.300 g/mol
XLogP3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
404.09 Da
Monoisotopic Mass
404.09 Da
Topological Polar Surface Area
36.300 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
466.000
Isotope Atom Count
0
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
2
Citations of This Product
1.
Jiao Cai, Gang-Tian Zhu, Xiao-Mei He, Zheng Zhang, Ren-Qi Wang, Yu-Qi Feng.
(2017)
Polyoxometalate incorporated polymer monolith microextraction for highly selective extraction of antidepressants in undiluted urine. TALANTA,
170
(252).
2.
Di Chen, Yu-Ning Hu, Dilshad Hussain, Gang-Tian Zhu, Yun-Qing Huang, Yu-Qi Feng.
(2016)
Electrospun fibrous thin film microextraction coupled with desorption corona beam ionization-mass spectrometry for rapid analysis of antidepressants in human plasma. TALANTA,
152
(188).
3.
Yumei Gan, Linlin Hua, Yuanyuan Zheng, Bin Wang, Di Chen.
(2024)
Natural kapok fiber as a green and efficient adsorbent for in-syringe solid-phase extraction in the determination of antidepressants in biofluids. MICROCHEMICAL JOURNAL,
201
(110638).
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3 Citations