| CAS Number | 2028284-70-8 |
| Catalog Number | AG019E89 |
| Chemical Name | Sulfo DBCO-amine |
| IUPAC Name | 3-amino-1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxopropane-2-sulfonic acid |
| InChI | InChI=1S/C21H21N3O5S/c22-13-19(30(27,28)29)21(26)23-12-11-20(25)24-14-17-7-2-1-5-15(17)9-10-16-6-3-4-8-18(16)24/h1-8,19H,11-14,22H2,(H,23,26)(H,27,28,29) |
| InChI Key | LPNNWQSOQIRTRP-UHFFFAOYSA-N |
| MDL Number | MFCD30458046 |
| Molecular Formula | C21H21N3O5S |
| Molecular Weight | 427.4735 |
| SMILES | C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)C(CN)S(=O)(=O)O |
| Synonyms | Sulfo DBCO-Amine,
2028284-70-8,
BP-23309,
|
| Complexity | 810 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 427.12g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 427.475g/mol |
| Monoisotopic Mass | 427.12g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 138A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number