Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 4 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 488179722 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488179722 |
| Sorrisos canónicos | CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F |
| IUPAC Name | 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile |
| InChIKey | WSEQXVZVJXJVFP-UHFFFAOYSA-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 |
| SMILES isoméricas | CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F |
| RTECS | NP6313500 |
| CAS alternativo | 59729-33-8 |
| Termos de entrada MeSH | Celexa;Citalopram;Citalopram Hydrobromide;Cytalopram;Lu-10-171;Lu10171;Seropram |
| Peso molecular | 324.4 |
| Reaxy-Rn | 1397373 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1397373&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Classe | 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 |
| 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 - Organopnictogen compound - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Descrição | 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 | organofluorine compound - tertiary amino compound - 2-benzofurans - nitrile - cyclic ether |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Data | Item |
|---|---|---|---|
| Certificate of Analysis | Sep 07, 2026 | C405498 | |
| Certificate of Analysis | Sep 07, 2026 | C405498 | |
| Certificate of Analysis | Sep 07, 2026 | C405498 | |
| Certificate of Analysis | Sep 07, 2026 | C405498 | |
| Certificate of Analysis | Sep 07, 2026 | C405498 | |
| Certificate of Analysis | Oct 13, 2025 | C405498 | |
| Certificate of Analysis | Jan 07, 2023 | C405498 | |
| Certificate of Analysis | Jan 07, 2023 | C405498 |
| Solubilidade | water: 10 mM, ethanol: 50 mM |
|---|---|
| Peso molecular | 324.400 g/mol |
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 324.164 Da |
| Monoisotopic Mass | 324.164 Da |
| Topological Polar Surface Area | 36.300 Ų |
| Heavy Atom Count | 24 |
| 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 | 1 |
| 1. Yue Zhang, Jingwen Gao, Na Li, Peng Xu, Shimeng Qu, Jinqian Cheng, Mingrui Wang, Xueru Li, Yaheng Song, Fan Xiao, Xinyu Yang, Jihong Liu, Hao Hong, Ronghao Mu, Xiaotian Li, Youmei Wang, Hui Xu, Yuan Xie, Tianming Gao, Guangji Wang, Jiye Aa. (2023) Targeting cAMP in D1-MSNs in the nucleus accumbens, a new rapid antidepressant strategy. Acta Pharmaceutica Sinica B, [PMID:38322327] [10.1016/j.apsb.2023.12.005] |
| 2. Bin Wang, Yongyue Chen, Wenxuan Li, Yuwei Liu, Xudong Xia, Xia Xu, Yongli Yang, Di Chen. (2024) Magnetic phytic acid-modified kapok fiber biochar as a novel sorbent for magnetic solid-phase extraction of antidepressants in biofluids. ANALYTICA CHIMICA ACTA, [PMID:38401926] [10.1016/j.aca.2024.342295] |
| 3. Zhanwu Li, Bowen Deng, Jiajia Chen, Ru Feng, Shuling Wang, Shu Li, Di Chen, Linlin Hua. (2025) One-pot synthesis of magnetic adsorbent with integrated pH regulation for convenient and rapid determination of antidepressant in biofluids. MICROCHEMICAL JOURNAL, [PMID:] [10.1016/j.microc.2025.112834] |
| 4. Xinxin Zheng, Sidi Cun, Jiatai Yin, Xue Zhao, Yunshan Wang, Jing Wang, Qian Li, Xinfeng Zhao. (2025) Immobilizing the Endogenous 5-Hydroxytryptamine Transporter by Ligand-Directed and Proximity-Catalyzed Acyl Imidazole Chemistry for Affinity Chromatographic Analysis. ANALYTICAL CHEMISTRY, [PMID:40317770] [10.1021/acs.analchem.5c01334] |
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