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· · COA & SDS available for every product · Same-day shipping on in-stock items CS 2100 - ≥97%(HPLC) , CAS No.913827-99-3
Synonyms
1-[[4-Ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-thienyl]methyl]-3-azetidinecarboxylic acid
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Why this grade ≥97%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Store at 2-8°C Ships Wet ice 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 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
1-[[4-Ethyl-5-[5-(4-phenoxyphenyl)-1, 2, 4-oxadiazol-3-yl]-2-thienyl]methyl]-3-azetidinecarboxylic acid
Specifications & Purity
≥97%(HPLC)
Biochemical and Physiological Mechanisms
Sphingosine-1-phosphate receptor 1 (S1P1) agonist (EC50= 4.0 nM). Exhibits 5000-fold selectivity for human S1P1over S1P3. Displays efficacy in a rat adjuvant-induced arthritis model.
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Names and Identifiers Canonical Smiles CCC1=C(SC(=C1)CN2CC(C2)C(=O)O)C3=NOC(=N3)C4=CC=C(C=C4)OC5=CC=CC=C5 IUPAC Name 1-[[4-ethyl-5-[5-(4-phenoxyphenyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid InChIKey DWVJASHDNJMDNH-UHFFFAOYSA-N INCHI 1S/C25H23N3O4S/c1-2-16-12-21(15-28-13-18(14-28)25(29)30)33-22(16)23-26-24(32-27-23)17-8-10-20(11-9-17)31-19-6-4-3-5-7-19/h3-12,18H,2,13-15H2,1H3,(H,29,30) Isomeric SMILES CCC1=C(SC(=C1)CN2CC(C2)C(=O)O)C3=NOC(=N3)C4=CC=C(C=C4)OC5=CC=CC=C5 Molecular Weight 461.53 Reaxy-Rn 11936342 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11936342&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 Benzenoids Class Benzene and substituted derivatives Subclass Diphenylethers Intermediate Tree Nodes Not available Direct Parent Diphenylethers Alternative Parents Phenyloxadiazoles Diarylethers 2,3,5-trisubstituted thiophenes Phenoxy compounds Phenol ethers Aralkylamines Azetidinecarboxylic acids Heteroaromatic compounds Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Oxacyclic compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic heteromonocyclic compounds Substituents Diphenylether - Phenyl-1,2,4-oxadiazole - Diaryl ether - Phenoxy compound - Phenol ether - 2,3,5-trisubstituted thiophene - Azetidinecarboxylic acid - Aralkylamine - 1,2,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Azetidine - Amino acid - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound Description This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solubility Solvent:DMSO, Max Conc. mg/mL: 2.31, Max Conc. mM: 5 with gentle warming Molecular Weight 461.500 g/mol XLogP3 2.400 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8 Rotatable Bond Count 8 Exact Mass 461.141 Da Monoisotopic Mass 461.141 Da Topological Polar Surface Area 117.000 Ų Heavy Atom Count 33 Formal Charge 0 Complexity 650.000 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
Citations of This Product References 1. Xiaowei Su, Yunfei Chi, Tian Liu, Haoyi Xun, Yushou Wu, Xiangyu Liu, Jinguang Zheng, Fangchao Hu, Shaofang Han, Hongjie Duan, Jiake Chai. (2024) Black Phosphorus Nanosheets-Based Hydrogel for Efficient Bacterial Inhibition and Accelerating Wound Healing. ACS Applied Materials & Interfaces, [PMID:39046193 ] [10.1021/acsami.4c06075 ]
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