| CAS Number | 778531-36-5 |
| Catalog Number | AG00ICW7(AGN-PC-0WP1TS) |
| Chemical Name | Ethyl (2Z)-2-hydroxy-4-oxo-4-(pyridin-3-yl)but-2-enoate |
| IUPAC Name | ethyl 4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoate |
| InChI | InChI=1S/C11H11NO4/c1-2-16-11(15)10(14)6-9(13)8-4-3-5-12-7-8/h3-7,13H,2H2,1H3 |
| InChI Key | ONCAPYJAPWPPFJ-UHFFFAOYSA-N |
| MDL Number | MFCD26684187 |
| Molecular Formula | C11H11NO4 |
| Molecular Weight | 221.2093 |
| SMILES | CCOC(=O)/C(=C/C(=O)c1cccnc1)/O |
| Synonyms | Ethyl (2Z)-2-hydroxy-4-oxo-4-(pyridin-3-yl)but-2-enoate,
778531-36-5,
IPBQRMIJMLDWBX-POHAHGRESA-N,
IPBQRMIJMLDWBX-UHFFFAOYSA-N,
ZINC100570943,
(Z)-ethyl 2-hydroxy-4-oxo-4-(pyridin-3-yl)but-2-enoate,
2-hydroxy-4-oxo-4-pyridin-3-yl-but-2-enoic acid ethyl ester,
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| Complexity | 298 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.212g/mol |
| Monoisotopic Mass | 221.069g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 76.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number