Citalopram hydrochloride - ≥95% , CAS No.85118-27-0

CAS: 85118-27-0 Cat. No.: C1337126 Molecular Weight: 324.393646 EC Number: 285-680-9 PubChem CID: 3020376

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Cl
• IUPAC Name: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;hydrochloride
• InChIKey: FXSXPIKCGLXHAW-UHFFFAOYSA-N
• INCHI: 1S/C20H21FN2O.ClH/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
• Isomeric SMILES: CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Cl
• PubChem CID: 3020376
• Molecular Weight: 324.393646

Taxonomic Classification

Taxonomy Tree

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

• 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 Organofluorides Hydrochlorides Hydrocarbon derivatives
• 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 - Hydrochloride - Hydrocarbon derivative - Cyanide - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 360.900 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 360.14 Da
• Monoisotopic Mass: 360.14 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

XLogP3

References

1. 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]

2. 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,      [PMID:] [10.1016/j.microc.2024.110638]

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]