Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥99%(HPLC) Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Conservar a 2-8°C,Protegido de la luz Ships Hielo húmedo 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.
| Sonrisas canónicas | CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3 |
|---|---|
| IUPAC Name | methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate |
| InChIKey | MDMWHKZANMNXTF-UHFFFAOYSA-N |
| INCHI | 1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3 |
| Isómeros SMILES | CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3 |
| WGK Alemania | 3 |
| Peso molecular | 347.41 |
| Reaxy-Rn | 5445217 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5445217&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 |
| Clase | Benzene and substituted derivatives |
| Subclass | Diphenylmethanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylmethanes |
| Alternative Parents | Aryl-phenylketones Pyrrole carboxylic acids and derivatives Benzoyl derivatives Substituted pyrroles Vinylogous amides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diphenylmethane - Aryl-phenylketone - Benzoyl - Pyrrole-3-carboxylic acid or derivatives - Aryl ketone - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Vinylogous amide - Methyl ester - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
| External Descriptors | carboxylic ester - pyrroles |
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| Solubilidad | Solvent:ethanol, Max Conc. mg/mL: 8.69, Max Conc. mM: 25; Solvent:DMSO, Max Conc. mg/mL: 17.37, Max Conc. mM: 50 |
|---|---|
| Sensibilidad | Light sensitive;Moisture sensitive |
| Peso molecular | 347.400 g/mol |
| XLogP3 | 4.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 347.152 Da |
| Monoisotopic Mass | 347.152 Da |
| Topological Polar Surface Area | 59.200 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 500.000 |
| 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 |
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