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· · COA & SDS available for every product · Same-day shipping on in-stock items rupatadine - Moligand™ , Histamine H1 receptor antagonist, CAS No.158876-82-5, Histamine H1 receptor antagonist
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. Synonyms
13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^{3,8]pentadeca-1(11),3(8),4,6,12,14-hexaene | EN300-1272665 | Pafinur | WUZYKBABMWJHDL-UHFFFAOYSA-N | Rupafin | 13-chloro-2-{1-[(5-methylpyridin-3-yl)methyl]piperidin-
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Why this grade Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.0^{3, 8]pentadeca-1(11), 3(8), 4, 6, 12, 14-hexaene | EN300-1272665 | Pafinur | WUZYKBABMWJHDL-UHFFFAOYSA-N | Rupafin | 13-chloro-2-{1-[(5-methylpyridin-3-yl)methyl]piperidin-
Specifications & Purity
Moligand™
Mechanism of action
Histamine H1 receptor antagonist
Product Properties Names and Identifiers Canonical Smiles CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2 IUPAC Name 13-chloro-2-[1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene InChIKey WUZYKBABMWJHDL-UHFFFAOYSA-N INCHI 1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3 Isomeric SMILES CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2 PubChem CID 133017 Molecular Weight 415.97
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Benzocycloheptapyridines Subclass Not available Intermediate Tree Nodes Not available Direct Parent Benzocycloheptapyridines Alternative Parents Methylpyridines Aralkylamines Piperidines Benzenoids Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives Molecular Framework Aromatic heteropolycyclic compounds Substituents Benzocycloheptapyridine - Methylpyridine - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as benzocycloheptapyridines. These are aromatic compounds containing a benzene ring and a pyridine ring fused to a seven membered carbocycle. 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.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 416.000 g/mol XLogP3 5.800 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 2 Exact Mass 415.182 Da Monoisotopic Mass 415.182 Da Topological Polar Surface Area 29.000 Ų Heavy Atom Count 30 Formal Charge 0 Complexity 609.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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