| CAS Number | 82628-89-5 |
| Catalog Number | AG0052H9(AGN-PC-0UMPF0) |
| Chemical Name | 4-Aminophlorizin |
| IUPAC Name | 3-(4-aminophenyl)-1-[2,4-dihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one |
| InChI | InChI=1S/C21H25NO9/c22-11-4-1-10(2-5-11)3-6-13(25)17-14(26)7-12(24)8-15(17)30-21-20(29)19(28)18(27)16(9-23)31-21/h1-2,4-5,7-8,16,18-21,23-24,26-29H,3,6,9,22H2/t16?,18-,19+,20?,21-/m1/s1 |
| InChI Key | ZOUNSRHGQVWZJN-NFRVFMFJSA-N |
| MDL Number | MFCD03788809 |
| Molecular Formula | C21H25NO9 |
| Molecular Weight | 435.4245 |
| SMILES | Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1 |
| Synonyms | 4-Aminophlorizin,
82628-89-5,
CTK8F5791,
DTXSID70675603,
AKOS030254287,
FT-0662027,
2-[3-(4-Aminophenyl)propanoyl]-3,5-dihydroxyphenyl beta-D-threo-hexopyranoside,
3-(4-Aminophenyl)-1-[2-(|A-D-glucopyranosyloxy)-4,6-dihydroxyphenyl]-1-propanone,
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| Complexity | 585 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 435.153g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 435.429g/mol |
| Monoisotopic Mass | 435.153g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 183A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number