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· · COA & SDS available for every product · Same-day shipping on in-stock items 3-O-Caffeoylquinic acid methyl ester - Moligand™,≥98% , CAS No.123483-19-2
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. ≥98% Synonyms
Methyl (1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylate | DTXSID501289036
Storage
Protected from light,Store at -20°C,Argon charged
Shipped In
Ice chest + Ice pads
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Why this grade Moligand™,≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Protected from light,Store at -20°C,Argon charged Ships Ice chest + Ice pads 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.
Overview 3-O-Caffeoylquinic acid methyl ester is a chemical constituent of Pyrrosia calvata.
Specifications Synonyms
Methyl (1S, 3R, 4R, 5R)-3-(((E)-3-(3, 4-dihydroxyphenyl)acryloyl)oxy)-1, 4, 5-trihydroxycyclohexane-1-carboxylate | DTXSID501289036
Specifications & Purity
Moligand™, ≥98%
Storage
Protected from light, Store at -20°C, Argon charged
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Names and Identifiers Canonical Smiles COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O IUPAC Name methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate InChIKey MZNIJRAPCCELQX-AWOKGZDASA-N INCHI 1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1 Isomeric SMILES COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O Alternate CAS 123483-19-2 NSC Number 741645 MeSH Entry Terms chlorogenic methyl ester;methyl chlorogenate Molecular Weight 368.34
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 Organic oxygen compounds Class Organooxygen compounds Subclass Alcohols and polyols Intermediate Tree Nodes Cyclic alcohols and derivatives - Cyclitols and derivatives Direct Parent Quinic acids and derivatives Alternative Parents Cinnamic acid esters Coumaric acids and derivatives Styrenes Catechols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fatty acid esters Cyclohexanols Dicarboxylic acids and derivatives Tertiary alcohols Methyl esters Enoate esters Polyols Organic oxides Hydrocarbon derivatives Carbonyl compounds Molecular Framework Aromatic homomonocyclic compounds Substituents Quinic acid - Cinnamic acid or derivatives - Coumaric acid or derivatives - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - Catechol - Styrene - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexanol - Fatty acid ester - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Fatty acyl - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Tertiary alcohol - Methyl ester - Enoate ester - Secondary alcohol - Carboxylic acid ester - Polyol - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound Description This compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. 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 Sensitivity light sensitive；Moisture sensitive Molecular Weight 368.300 g/mol XLogP3 -0.100 Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 9 Rotatable Bond Count 6 Exact Mass 368.111 Da Monoisotopic Mass 368.111 Da Topological Polar Surface Area 154.000 Ų Heavy Atom Count 26 Formal Charge 0 Complexity 548.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 4 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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