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.
Defluoro Atorvastatin Sodium Salt is an impurity of Atorvastatin in bulk drug and tablets.
| Canonical Smiles | CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 |
|---|---|
| IUPAC Name | (3R,5R)-7-[2,3-diphenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid |
| InChIKey | SWFBJYRYCRZMSB-KAYWLYCHSA-N |
| INCHI | 1S/C33H36N2O5/c1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39/h3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39)/t26-,27-/m1/s1 |
| Isomeric SMILES | CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 |
| Molecular Weight | 562.63 |
| Reaxy-Rn | 52707935 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52707935&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 | Organoheterocyclic compounds |
| Class | Pyrroles |
| Subclass | Substituted pyrroles |
| Intermediate Tree Nodes | Phenylpyrroles |
| Direct Parent | Diphenylpyrroles |
| Alternative Parents | Aromatic anilides Medium-chain hydroxy acids and derivatives Pyrrole carboxamides Medium-chain fatty acids Amino fatty acids Hydroxy fatty acids Heterocyclic fatty acids Beta hydroxy acids and derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,3-diphenylpyrrole - Aromatic anilide - Medium-chain hydroxy acid - Medium-chain fatty acid - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Amino fatty acid - Beta-hydroxy acid - Hydroxy fatty acid - Heterocyclic fatty acid - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Hydroxy acid - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups. |
| External Descriptors | Not available |
| Solubility | Soluble in DMSO and Methanol |
|---|---|
| Melt Point(°C) | 192-194 |
| Molecular Weight | 540.600 g/mol |
| XLogP3 | 4.900 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 12 |
| Exact Mass | 540.262 Da |
| Monoisotopic Mass | 540.262 Da |
| Topological Polar Surface Area | 112.000 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 788.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 |
