| CAS Number | 1609187-30-5 |
| Catalog Number | AG01CBQ9(AGN-PC-0WBNMO) |
| Chemical Name | Diclofenac Dimer Impurity |
| IUPAC Name | 2-[5-[3-(carboxymethyl)-4-(2,6-dichloroanilino)phenyl]-2-(2,6-dichloroanilino)phenyl]acetic acid |
| InChI | InChI=1S/C28H20Cl4N2O4/c29-19-3-1-4-20(30)27(19)33-23-9-7-15(11-17(23)13-25(35)36)16-8-10-24(18(12-16)14-26(37)38)34-28-21(31)5-2-6-22(28)32/h1-12,33-34H,13-14H2,(H,35,36)(H,37,38) |
| InChI Key | WYXUKWWAZUNETL-UHFFFAOYSA-N |
| Molecular Formula | C28H20Cl4N2O4 |
| Molecular Weight | 590.2814 |
| SMILES | ClC(C=CC=C1Cl)=C1NC2=C(CC(O)=O)C=C(C3=CC=C(NC4=C(Cl)C=CC=C4Cl)C(CC(O)=O)=C3)C=C2 |
| Synonyms | Diclofenac Dimer Impurity,
1609187-30-5,
|
| Complexity | 723 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 590.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 590.278g/mol |
| Monoisotopic Mass | 588.018g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 98.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 8.1 |
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Certificate of Analysis
Lot Number