≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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=CC(=CC(=C1C(=O)NC2(CC2)C(=O)O)C)C3=C(C=CC(=C3)NC(C)C4=CC(=C(C=C4)Cl)C)F |
|---|---|
| IUPAC Name | 1-[[4-[5-[1-(4-chloro-3-methylphenyl)ethylamino]-2-fluorophenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylic acid |
| InChIKey | YVHNBORUVLWCKF-UHFFFAOYSA-N |
| INCHI | 1S/C28H28ClFN2O3/c1-15-11-19(5-7-23(15)29)18(4)31-21-6-8-24(30)22(14-21)20-12-16(2)25(17(3)13-20)26(33)32-28(9-10-28)27(34)35/h5-8,11-14,18,31H,9-10H2,1-4H3,(H,32,33)(H,34,35) |
| Isomeric SMILES | CC1=CC(=CC(=C1C(=O)NC2(CC2)C(=O)O)C)C3=C(C=CC(=C3)NC(C)C4=CC(=C(C=C4)Cl)C)F |
| Molecular Weight | 494.98 |
| Reaxy-Rn | 20387027 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20387027&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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Benzamides - Hippuric acids and derivatives |
| Direct Parent | Hippuric acids |
| Alternative Parents | N-acyl-alpha amino acids Biphenyls and derivatives m-Xylenes Benzoyl derivatives Aniline and substituted anilines Phenylalkylamines Toluenes Fluorobenzenes Chlorobenzenes Secondary alkylarylamines Aryl chlorides Aryl fluorides Cyclopropanecarboxylic acids Amino acids Secondary carboxylic acid amides Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Biphenyl - Alpha-amino acid or derivatives - Benzoyl - M-xylene - Xylene - Phenylalkylamine - Aniline or substituted anilines - Chlorobenzene - Fluorobenzene - Halobenzene - Aralkylamine - Secondary aliphatic/aromatic amine - Toluene - Aryl fluoride - Aryl chloride - Aryl halide - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Amino acid - Carboxylic acid - Carboxylic acid derivative - Secondary amine - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organochloride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. |
| External Descriptors | Not available |
| Solubility | Solvent:DMSO, Max Conc. mg/mL: 49.5, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 49.5, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 495.000 g/mol |
| XLogP3 | 6.500 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Exact Mass | 494.177 Da |
| Monoisotopic Mass | 494.177 Da |
| Topological Polar Surface Area | 78.400 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 765.000 |
| 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 |
