≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)COC3=CC=C(C=C3)C(CC(=O)O)C4=NOC=C4 |
|---|---|
| IUPAC Name | (3S)-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid |
| InChIKey | BMLGZNVPWRUVNM-IBGZPJMESA-N |
| INCHI | 1S/C24H19F3N2O4S/c1-14-21(34-23(28-14)16-2-6-17(7-3-16)24(25,26)27)13-32-18-8-4-15(5-9-18)19(12-22(30)31)20-10-11-33-29-20/h2-11,19H,12-13H2,1H3,(H,30,31)/t19-/m0/s1 |
| Isomeric SMILES | CC1=C(SC(=N1)C2=CC=C(C=C2)C(F)(F)F)COC3=CC=C(C=C3)[C@H](CC(=O)O)C4=NOC=C4 |
| Molecular Weight | 488.48 |
| Reaxy-Rn | 50271104 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=50271104&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Phenylpropanoic acids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanoic acids |
| Alternative Parents | Trifluoromethylbenzenes Phenoxy compounds Phenol ethers 2,4,5-trisubstituted thiazoles Alkyl aryl ethers Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Alkyl fluorides Organofluorides Organonitrogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-phenylpropanoic-acid - Trifluoromethylbenzene - 2,4,5-trisubstituted 1,3-thiazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Isoxazole - Thiazole - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
| External Descriptors | Not available |
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| Solubility | Solvent:DMSO, Max Conc. mg/mL: 48.85, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 48.85, Max Conc. mM: 100 |
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| Molecular Weight | 488.500 g/mol |
| XLogP3 | 5.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 8 |
| Exact Mass | 488.102 Da |
| Monoisotopic Mass | 488.102 Da |
| Topological Polar Surface Area | 114.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 669.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
