| CAS Number | 359010-70-1 |
| Catalog Number | AG00BXYU(AGN-PC-0RBDES) |
| Chemical Name | 2-(6-(4-Aminophenoxy)-3-oxo-3H-xanthen-9-yl)benzoic acid |
| IUPAC Name | 2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid |
| InChI | InChI=1S/C26H17NO5/c27-15-5-8-17(9-6-15)31-18-10-12-22-24(14-18)32-23-13-16(28)7-11-21(23)25(22)19-3-1-2-4-20(19)26(29)30/h1-14H,27H2,(H,29,30) |
| InChI Key | GIERQYKZWFLVGR-UHFFFAOYSA-N |
| MDL Number | MFCD08062220 |
| Molecular Formula | C26H17NO5 |
| Molecular Weight | 423.4169 |
| SMILES | c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)Oc6ccc(cc6)N)O |
| Synonyms | 359010-70-1,
APF,
C26H17NO5,
2-(6-(4-Aminophenoxy)-3-oxo-3H-xanthen-9-yl)benzoic acid,
2-[6-(4-Aminophenoxy)-3-oxo-3H-xanthen-9-yl]-benzoic acid,
2-[6-(4-AMINOPHENOXY)-3-OXO-3H-XANTHEN-9-YL]BENZOIC ACID,
SCHEMBL1968894,
CTK8E9495,
DTXSID40469879,
1619AH,
ZINC22309208,
ACM359010701,
RT-011296,
GIERQYKZWFLVGR-UHFFFAOYSA-N,
CID11640420,
2-[6-(4-aminophenoxy)-3-oxo-xanthen-9-yl]benzoic Acid,
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| Complexity | 850 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 423.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 423.424g/mol |
| Monoisotopic Mass | 423.111g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 98.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number