| CAS Number | 1616668-55-3 |
| Catalog Number | AG019E3G |
| Chemical Name | Tetrazine-NHS ester |
| IUPAC Name | (2,5-dioxopyrrolidin-1-yl) 2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetate |
| InChI | InChI=1S/C14H11N5O4/c20-11-5-6-12(21)19(11)23-13(22)7-9-1-3-10(4-2-9)14-17-15-8-16-18-14/h1-4,8H,5-7H2 |
| InChI Key | ORWDYVDDJMYIQA-UHFFFAOYSA-N |
| MDL Number | MFCD29052194 |
| Molecular Formula | C14H11N5O4 |
| Molecular Weight | 313.2682 |
| SMILES | O=C(ON1C(CCC1=O)=O)CC2=CC=C(C3=NN=CN=N3)C=C2 |
| Synonyms | Tetrazine-NHS Ester,
1616668-55-3,
BP-22946,
|
| Complexity | 456 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 313.081g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 313.273g/mol |
| Monoisotopic Mass | 313.081g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number