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· · COA & SDS available for every product · Same-day shipping on in-stock items ACT-451840 - Moligand™ , CAS No.1839508-99-4
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
HY-111817 | FO890BDO84 | SCHEMBL2222949 | ACT451840 | ACT-451840 | Z3715104778 | Actelion-451840 | EN300-7434152 | (2E)-N-([4-(4-Acetylpiperazin-1-yl)phenyl]methyl)-3-(4-tert-butylphenyl)-n-[(2s)-1-(4-[(4-cyanophenyl)methyl]piperazin-1-yl)-1-oxo-3-phenylp
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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
HY-111817 | FO890BDO84 | SCHEMBL2222949 | ACT451840 | ACT-451840 | Z3715104778 | Actelion-451840 | EN300-7434152 | (2E)-N-([4-(4-Acetylpiperazin-1-yl)phenyl]methyl)-3-(4-tert-butylphenyl)-n-[(2s)-1-(4-[(4-cyanophenyl)methyl]piperazin-1-yl)-1-oxo-3-phenylp
Specifications & Purity
Moligand™
Names and Identifiers Canonical Smiles N#Cc1ccc(cc1)CN1CCN(CC1)C(=O)[C@@H](N(C(=O)/C=C/c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)N1CCN(CC1)C(=O)C)Cc1ccccc1 IUPAC Name (E)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-3-(4-tert-butylphenyl)-N-[(2S)-1-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]prop-2-enamide InChIKey BQZUYCCCNXOADJ-TVNMEPFQSA-N INCHI 1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/b23-18+/t44-/m0/s1 Isomeric SMILES CC(=O)N1CCN(CC1)C2=CC=C(C=C2)CN([C@@H](CC3=CC=CC=C3)C(=O)N4CCN(CC4)CC5=CC=C(C=C5)C#N)C(=O)/C=C/C6=CC=C(C=C6)C(C)(C)C PubChem CID 53303762
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 Diazinanes Subclass Piperazines Intermediate Tree Nodes Not available Direct Parent Phenylpiperazines Alternative Parents Cinnamic acids and derivatives N-arylpiperazines Amphetamines and derivatives Alpha amino acids and derivatives Phenylpropanes Benzonitriles Benzylamines Aniline and substituted anilines Dialkylarylamines Styrenes Phenylmethylamines N-alkylpiperazines Aralkylamines Tertiary carboxylic acid amides Acetamides Trialkylamines Azacyclic compounds Nitriles Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Molecular Framework Aromatic heteromonocyclic compounds Substituents Cinnamic acid or derivatives - Phenylpiperazine - N-arylpiperazine - Alpha-amino acid or derivatives - Amphetamine or derivatives - Phenylpropane - Benzonitrile - Benzylamine - Phenylmethylamine - Styrene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Acetamide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organooxygen compound - Cyanide - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound Description This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. 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.
Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 751.000 g/mol XLogP3 6.900 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 6 Rotatable Bond Count 12 Exact Mass 750.426 Da Monoisotopic Mass 750.426 Da Topological Polar Surface Area 91.200 Ų Heavy Atom Count 56 Formal Charge 0 Complexity 1340.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 1 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 1 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 1 Covalently-Bonded Unit Count 1
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