| CAS Number | 99281-88-6 |
| Catalog Number | AG00IMPD(AGN-PC-0OP3IA) |
| Chemical Name | methyl (2E)-4-aminobut-2-enoate; trifluoroacetic acid |
| IUPAC Name | methyl (E)-4-aminobut-2-enoate;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C5H9NO2.C2HF3O2/c1-8-5(7)3-2-4-6;3-2(4,5)1(6)7/h2-3H,4,6H2,1H3;(H,6,7)/b3-2+; |
| InChI Key | QOPUSJRSVLGGIR-SQQVDAMQSA-N |
| MDL Number | MFCD30541534 |
| Molecular Formula | C7H10F3NO4 |
| Molecular Weight | 229.1538 |
| SMILES | FC(C(=O)O)(F)F.NC/C=C/C(=O)OC |
| Synonyms | 2-Butenoic acid, 4-amino-, methyl ester, (E)-, trifluoroacetate,
99281-88-6,
|
| Complexity | 182 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 229.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.155g/mol |
| Monoisotopic Mass | 229.056g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 89.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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