| CAS Number | 1391052-54-2 |
| Catalog Number | AG009F6V(AGN-PC-0WH3BA) |
| Chemical Name | Sodium 2-amino-3-(4-bromobenzoyl)-α-oxobenzeneacetic acid |
| IUPAC Name | sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]-2-oxoacetate |
| InChI | InChI=1S/C15H10BrNO4.Na/c16-9-6-4-8(5-7-9)13(18)10-2-1-3-11(12(10)17)14(19)15(20)21;/h1-7H,17H2,(H,20,21);/q;+1/p-1 |
| InChI Key | JBHOQRLXZXDGOO-UHFFFAOYSA-M |
| Molecular Formula | C15H9BrNNaO4 |
| Molecular Weight | 370.1300 |
| SMILES | O=C([O-])C(C1=CC=CC(C(C2=CC=C(Br)C=C2)=O)=C1N)=O.[Na+] |
| Synonyms | WAY 127039-A-1 Sodium Salt,
2-Amino-3-(4-bromobenzoyl)phenyloxoacetic Acid,
2-Amino-3-(4-bromobenzoyl)-|A-oxobenzeneacetic Acid Sodium,
1391052-54-2,
|
| Complexity | 437 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 368.961g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 370.134g/mol |
| Monoisotopic Mass | 368.961g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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