| CAS Number | 2060044-01-9 |
| Catalog Number | AG019SM0 |
| Chemical Name | 1-[2-(tert-butoxy)-2-oxoethyl]-1H-1,2,3-triazole-4-carboxylic acid |
| IUPAC Name | 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylic acid |
| InChI | InChI=1S/C9H13N3O4/c1-9(2,3)16-7(13)5-12-4-6(8(14)15)10-11-12/h4H,5H2,1-3H3,(H,14,15) |
| InChI Key | IDSLWWYZOCVGHA-UHFFFAOYSA-N |
| MDL Number | MFCD30497434 |
| Molecular Formula | C9H13N3O4 |
| Molecular Weight | 227.2172 |
| SMILES | CC(OC(CN1N=NC(C(O)=O)=C1)=O)(C)C |
| Synonyms | 1-[2-(tert-butoxy)-2-oxoethyl]-1H-1,2,3-triazole-4-carboxylic acid,
2060044-01-9,
ZINC9339837,
AKOS033937519,
Z2527320957,
|
| Complexity | 287 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 227.22g/mol |
| Monoisotopic Mass | 227.091g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 94.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number