| CAS Number | 855740-52-2 |
| Catalog Number | AG01DX9D |
| Chemical Name | Dimethyl 4-Hydroxy-2,6-pyridinedicarboxylate Monohydrate |
| IUPAC Name | dimethyl 4-oxo-1H-pyridine-2,6-dicarboxylate;hydrate |
| InChI | InChI=1S/C9H9NO5.H2O/c1-14-8(12)6-3-5(11)4-7(10-6)9(13)15-2;/h3-4H,1-2H3,(H,10,11);1H2 |
| InChI Key | VEFAAISLTBOWAY-UHFFFAOYSA-N |
| MDL Number | MFCD00185834 |
| Molecular Formula | C9H11NO6 |
| Molecular Weight | 229.1867 |
| SMILES | COC(=O)c1[nH]c(cc(=O)c1)C(=O)OC.O |
| Synonyms | chelidamic acid dimethyl ester monohydrate,
dimethyl 4-hydroxypyridine-2,6-dicarboxylate monohydrate,
Dimethyl 4-oxo-1,4-dihydropyridine-2,6-dicarboxylate hydrate,
855740-52-2,
|
| Complexity | 346 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.058637g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.19g/mol |
| Monoisotopic Mass | 229.058637g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 82.7Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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