| CAS Number | 1414662-67-1 |
| Catalog Number | AG01CBMZ(AGN-PC-0WH619) |
| Chemical Name | 2'-Amino-5'-(4-carboxyphenyl)-[1,1':3',1''-terphenyl]-4,4''-dicarboxylic acid |
| IUPAC Name | 4-[4-amino-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid |
| InChI | InChI=1S/C27H19NO6/c28-24-22(16-3-9-19(10-4-16)26(31)32)13-21(15-1-7-18(8-2-15)25(29)30)14-23(24)17-5-11-20(12-6-17)27(33)34/h1-14H,28H2,(H,29,30)(H,31,32)(H,33,34) |
| InChI Key | SJZOGPUPSBNNTA-UHFFFAOYSA-N |
| MDL Number | MFCD34165563 |
| Molecular Formula | C27H19NO6 |
| Molecular Weight | 453.4429 |
| SMILES | O=C(C1=CC=C(C2=C(N)C(C3=CC=C(C(O)=O)C=C3)=CC(C4=CC=C(C(O)=O)C=C4)=C2)C=C1)O |
| Synonyms | SCHEMBL16749641,
2,4,6-Tris(4-carboxyphenyl)aniline,
[1,1':3',1''-Terphenyl]-4,4''-dicarboxylic acid, 2'-amino-5'-(4-carboxyphenyl)-,
1414662-67-1,
|
| Complexity | 687 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 453.121237g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 453.4g/mol |
| Monoisotopic Mass | 453.121237g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 138Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number