| CAS Number | 281223-65-2 |
| Catalog Number | AG01A896(AGN-PC-0WO8RL) |
| Chemical Name | 3-{[(pyridin-4-yl)methyl]carbamoyl}prop-2-enoic acid |
| IUPAC Name | 4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid |
| InChI | InChI=1S/C10H10N2O3/c13-9(1-2-10(14)15)12-7-8-3-5-11-6-4-8/h1-6H,7H2,(H,12,13)(H,14,15) |
| InChI Key | HMJYNRJQALRSFU-UHFFFAOYSA-N |
| MDL Number | MFCD01342205 |
| Molecular Formula | C10H10N2O3 |
| Molecular Weight | 206.1980 |
| SMILES | OC(C=CC(NCC1=CC=NC=C1)=O)=O |
| Synonyms | 3-{[(pyridin-4-yl)methyl]carbamoyl}prop-2-enoic acid,
281223-65-2,
AC1L65L8,
CTK7F5123,
AKOS034011966,
MCULE-6889782347,
4-oxo-4-(pyridin-4-ylmethylamino)but-2-enoic acid,
Z275150350,
NSC47045,
CID240620,
3-[(pyridin-4-ylmethyl)carbamoyl]prop-2-enoic acid,
|
| Complexity | 257 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 206.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 206.201g/mol |
| Monoisotopic Mass | 206.069g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 79.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | -0.3 |
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Certificate of Analysis
Lot Number