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· · COA & SDS available for every product · Same-day shipping on in-stock items (4aS,8aS)-2-Benzoyl-1,3,4,4a,5,8a-hexahydro-6(2H)-isoquinolinone - ≥97%(GC) , CAS No.52346-14-2
Synonyms
AKOS027252975 | (4aS,8aS)-2-Benzoyl-1,3,4,4a,5,8a-hexahydro-6(2H)-isoquinolinone | CCA34614 | D88931 | (4aS,8aS)-2-benzoyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6-one | (4AS,8aS)-2-benzoyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6(2H)-one | 2-Benzoyl-1,3,4,4a,5,8
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Why this grade ≥97%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Normal 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
AKOS027252975 | (4aS, 8aS)-2-Benzoyl-1, 3, 4, 4a, 5, 8a-hexahydro-6(2H)-isoquinolinone | CCA34614 | D88931 | (4aS, 8aS)-2-benzoyl-1, 3, 4, 4a, 5, 8a-hexahydroisoquinolin-6-one | (4AS, 8aS)-2-benzoyl-1, 3, 4, 4a, 5, 8a-hexahydroisoquinolin-6(2H)-one | 2-Benzoyl-1, 3, 4, 4a, 5, 8
Specifications & Purity
≥97%(GC)
Names and Identifiers Canonical Smiles C1CN(CC2C1CC(=O)C=C2)C(=O)C3=CC=CC=C3 IUPAC Name (4aS,8aS)-2-benzoyl-1,3,4,4a,5,8a-hexahydroisoquinolin-6-one InChIKey KIGUODXTRRRCCD-KBPBESRZSA-N INCHI 1S/C16H17NO2/c18-15-7-6-14-11-17(9-8-13(14)10-15)16(19)12-4-2-1-3-5-12/h1-7,13-14H,8-11H2/t13-,14-/m0/s1 Isomeric SMILES C1CN(C[C@H]2[C@@H]1CC(=O)C=C2)C(=O)C3=CC=CC=C3 PubChem CID 10879687 Molecular Weight 255.32 Reaxy-Rn 1536260
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 Isoquinolines and derivatives Subclass Benzylisoquinolines Intermediate Tree Nodes Not available Direct Parent Benzylisoquinolines Alternative Parents N-benzoylpiperidines Isoquinolones and derivatives Benzamides Benzoyl derivatives Cyclohexenones Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic heteropolycyclic compounds Substituents Benzylisoquinoline - N-benzoylpiperidine - Isoquinolone - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Benzoyl - Cyclohexenone - Monocyclic benzene moiety - Benzenoid - Piperidine - Tertiary carboxylic acid amide - Ketone - Cyclic ketone - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. 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 Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 255.310 g/mol XLogP3 1.900 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2 Rotatable Bond Count 1 Exact Mass 255.126 Da Monoisotopic Mass 255.126 Da Topological Polar Surface Area 37.400 Ų Heavy Atom Count 19 Formal Charge 0 Complexity 396.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 2 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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