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· · COA & SDS available for every product · Same-day shipping on in-stock items Isoquinolin-1-yl(phenyl)methyl benzoate , CAS No.5468-02-0
Synonyms
isoquinolin-1-yl(phenyl)methyl benzoate | MLS002639062 | NSC25452 | Oprea1_528409 | DTXSID50282334 | HMS3093P19 | 1-isoquinolyl(phenyl)methyl benzoate | NSC-25452 | STL487406 | AKOS000808430 | AKOS016290514 | SMR001548515 | SR-01000443550 | SR-01000443550
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Why this grade 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
isoquinolin-1-yl(phenyl)methyl benzoate | MLS002639062 | NSC25452 | Oprea1_528409 | DTXSID50282334 | HMS3093P19 | 1-isoquinolyl(phenyl)methyl benzoate | NSC-25452 | STL487406 | AKOS000808430 | AKOS016290514 | SMR001548515 | SR-01000443550 | SR-01000443550
Product Properties Names and Identifiers Canonical Smiles C1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)OC(=O)C4=CC=CC=C4 IUPAC Name [isoquinolin-1-yl(phenyl)methyl] benzoate InChIKey OBNCXZIUMMLFJY-UHFFFAOYSA-N INCHI 1S/C23H17NO2/c25-23(19-12-5-2-6-13-19)26-22(18-10-3-1-4-11-18)21-20-14-8-7-9-17(20)15-16-24-21/h1-16,22H Isomeric SMILES C1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)OC(=O)C4=CC=CC=C4 Molecular Weight 339.4 Reaxy-Rn 287417 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=287417&ln=
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 Benzyloxycarbonyls Benzoic acid esters Benzoyl derivatives Pyridines and derivatives Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic heteropolycyclic compounds Substituents Benzylisoquinoline - Benzoate ester - Benzyloxycarbonyl - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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 Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 339.400 g/mol XLogP3 5.200 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 5 Exact Mass 339.126 Da Monoisotopic Mass 339.126 Da Topological Polar Surface Area 39.200 Ų Heavy Atom Count 26 Formal Charge 0 Complexity 453.000 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
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