| CAS Number | 383177-50-2 |
| Catalog Number | AG00CHJD(AGN-PC-03II27) |
| Chemical Name | β-(4-Pyridyl)acrolein Oxalate |
| IUPAC Name | oxalic acid;(E)-3-pyridin-4-ylprop-2-enal |
| InChI | InChI=1S/C8H7NO.C2H2O4/c10-7-1-2-8-3-5-9-6-4-8;3-1(4)2(5)6/h1-7H;(H,3,4)(H,5,6)/b2-1+; |
| InChI Key | NSTHNVMITOXEJZ-TYYBGVCCSA-N |
| MDL Number | MFCD00191489 |
| Molecular Formula | C10H9NO5 |
| Molecular Weight | 223.1822 |
| SMILES | O=CC=C(OC(=O)C(=O)OC(=CC=O)C1=CC=NC=C1)C1=CC=NC=C1 |
| Synonyms | beta-(4-Pyridyl)acrolein Oxalate,
383177-50-2,
SCHEMBL1678014,
ss-(4-Pyridyl)acrolein oxalate,
MFCD00191489,
P1148,
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| Complexity | 197 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 223.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 223.184g/mol |
| Monoisotopic Mass | 223.048g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number