Determine the necessary mass, volume, or concentration for preparing a solution.
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10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs 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 | C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-] |
|---|---|
| IUPAC Name | (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bromide |
| InChIKey | VPNYRYCIDCJBOM-UHFFFAOYSA-M |
| INCHI | 1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1 |
| Isomeric SMILES | C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-] |
| WGK Germany | 3 |
| RTECS | UY4337630 |
| Molecular Weight | 398.33 |
| Reaxy-Rn | 3642926 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3642926&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 | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | N-alkylpyrrolidines Tetraalkylammonium salts Tertiary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Amines |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Monocyclic benzene moiety - N-alkylpyrrolidine - Pyrrolidine - Quaternary ammonium salt - Tetraalkylammonium salt - Tertiary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Alcohol - Carbonyl group - Organic zwitterion - Organic salt - Organic nitrogen compound - Organic bromide salt - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
| External Descriptors | Not available |
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| Sensitivity | Moisture and Heat sensitive |
|---|---|
| Melt Point(°C) | 195°C(lit.) |
| Molecular Weight | 398.300 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 397.125 Da |
| Monoisotopic Mass | 397.125 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 424.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |