| CAS Number | 21080-66-0 |
| Catalog Number | AG002KZP(AGN-PC-0QXKF8) |
| Chemical Name | 4-Aminophenyl β-D-glucuronide |
| IUPAC Name | (2S,3S,4S,5R,6S)-6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
| InChI | InChI=1S/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1 |
| InChI Key | ZARKEMJKQOXOSQ-GOVZDWNOSA-N |
| MDL Number | MFCD07357250 |
| Molecular Formula | C12H15NO7 |
| Molecular Weight | 285.2500 |
| SMILES | OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)N)[C@@H]([C@H]([C@@H]1O)O)O |
| Synonyms | 4-Aminophenyl b-D-glucuronide,
4-AMINOPHENYL BETA-D-GLUCURONIDE,
21080-66-0,
4-Aminophenyl |A-D-Glucopyranosiduronic Acid,
SCHEMBL5369776,
CTK8F5786,
DTXSID70609024,
ZINC44135714,
FT-0662010,
4-Aminophenyl beta-D-glucopyranosiduronic acid,
beta-D-Glucopyranosiduronic acid, 4-aminophenyl,
J-013824,
W-201859,
4-Aminophenyl |A-D-Glucuronide,
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| Complexity | 345 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 285.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.252g/mol |
| Monoisotopic Mass | 285.085g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 143A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number