≥98%(HPLC) 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 | C1CC2=C(C=CC=C2N(C1)CCOC3=CC=CC=C3)CNC4=CC(=C(C=C4)CCC(=O)O)F |
|---|---|
| IUPAC Name | 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid |
| InChIKey | VENOXIKBBUVHRY-UHFFFAOYSA-N |
| INCHI | 1S/C27H29FN2O3/c28-25-18-22(13-11-20(25)12-14-27(31)32)29-19-21-6-4-10-26-24(21)9-5-15-30(26)16-17-33-23-7-2-1-3-8-23/h1-4,6-8,10-11,13,18,29H,5,9,12,14-17,19H2,(H,31,32) |
| Isomeric SMILES | C1CC2=C(C=CC=C2N(C1)CCOC3=CC=CC=C3)CNC4=CC(=C(C=C4)CCC(=O)O)F |
| Molecular Weight | 448.53 |
| Reaxy-Rn | 19557542 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19557542&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 | Hydroquinolines Phenylalkylamines Phenoxy compounds Phenol ethers Aniline and substituted anilines Dialkylarylamines Secondary alkylarylamines Alkyl aryl ethers Fluorobenzenes Aryl fluorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-phenylpropanoic-acid - Tetrahydroquinoline - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Phenylalkylamine - Aralkylamine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Amino acid - Tertiary amine - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Secondary amine - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic 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 |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Solubility | Solvent:DMSO, Max Conc. mg/mL: 22.43, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 8.97, Max Conc. mM: 20 |
|---|---|
| Molecular Weight | 448.500 g/mol |
| XLogP3 | 5.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 10 |
| Exact Mass | 448.216 Da |
| Monoisotopic Mass | 448.216 Da |
| Topological Polar Surface Area | 61.800 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 600.000 |
| 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 |
