| CAS Number | 468747-44-6 |
| Catalog Number | AG00I8LD(AGN-PC-0WQZVC) |
| Chemical Name | (z)-4-(3,4-dimethoxyphenylamino)-4-oxobut-2-enoic acid |
| IUPAC Name | (Z)-4-(3,4-dimethoxyanilino)-4-oxobut-2-enoic acid |
| InChI | InChI=1S/C12H13NO5/c1-17-9-4-3-8(7-10(9)18-2)13-11(14)5-6-12(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)/b6-5- |
| InChI Key | OQWBUKRQHAVFLC-WAYWQWQTSA-N |
| MDL Number | MFCD01185849 |
| Molecular Formula | C12H13NO5 |
| Molecular Weight | 251.2353 |
| NSC Number | 333204 |
| SMILES | COC1=C(OC)C=C(NC(C=CC(O)=O)=O)C=C1 |
| Synonyms | (Z)-4-(3,4-DIMETHOXYPHENYLAMINO)-4-OXOBUT-2-ENOIC ACID,
468747-44-6,
AC1LU87Y,
ZINC5706552,
AR2966,
MFCD01185849,
NSC333204,
NSC-333204,
AS-45490,
(Z)-4-(3,4-dimethoxyanilino)-4-oxobut-2-enoic acid,
(Z)-4-((3,4-Dimethoxyphenyl)amino)-4-oxobut-2-enoic acid,
|
| Complexity | 328 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 251.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.238g/mol |
| Monoisotopic Mass | 251.079g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 84.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number