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· · COA & SDS available for every product · Same-day shipping on in-stock items 4-(1,3-Benzodioxol-5-YL)-5-(5-ethyl-2,4-dihydroxyphenyl)-2H-pyrazole-3-carboxylic acid , CAS No.B668360
Synonyms
4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID | 4-(1,3-Benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid | 4BC | AC1OATZ4 | 1yc1 | Oprea1_010894 | DTXSID20425534 | BDBM50161650 | STL46
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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
4-(1, 3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2, 4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID | 4-(1, 3-Benzodioxol-5-yl)-3-(5-ethyl-2, 4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid | 4BC | AC1OATZ4 | 1yc1 | Oprea1_010894 | DTXSID20425534 | BDBM50161650 | STL46
Product Properties Names and Identifiers Canonical Smiles CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC4=C(C=C3)OCO4)C(=O)O IUPAC Name 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid InChIKey LCTWZJKHOGKNMX-UHFFFAOYSA-N INCHI 1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25) Isomeric SMILES CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC4=C(C=C3)OCO4)C(=O)O Molecular Weight 368.3 Reaxy-Rn 9959099 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9959099&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.
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Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organoheterocyclic compounds Class Azoles Subclass Pyrazoles Intermediate Tree Nodes Not available Direct Parent Phenylpyrazoles Alternative Parents Benzodioxoles Resorcinols Pyrazole carboxylic acids and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic heteropolycyclic compounds Substituents Phenylpyrazole - Benzodioxole - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Resorcinol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound Description This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole 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.
3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 368.300 g/mol XLogP3 3.300 Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 7 Rotatable Bond Count 4 Exact Mass 368.101 Da Monoisotopic Mass 368.101 Da Topological Polar Surface Area 125.000 Ų Heavy Atom Count 27 Formal Charge 0 Complexity 548.000 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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