| CAS Number | 69218-47-9 |
| Catalog Number | AG01FA6N(AGN-PC-0KSXDH) |
| Chemical Name | Ethyl 3-(1H-1,2,3-benzotriazol-1-yl)propanoate |
| IUPAC Name | ethyl 3-(benzotriazol-1-yl)propanoate |
| InChI | InChI=1S/C11H13N3O2/c1-2-16-11(15)7-8-14-10-6-4-3-5-9(10)12-13-14/h3-6H,2,7-8H2,1H3 |
| InChI Key | SWANEVFCDQCURJ-UHFFFAOYSA-N |
| MDL Number | MFCD00956732 |
| Molecular Formula | C11H13N3O2 |
| Molecular Weight | 219.2398 |
| SMILES | CCOC(=O)CCn1nnc2c1cccc2 |
| Synonyms | 69218-47-9,
Ethyl 3-(1H-1,2,3-benzotriazol-1-yl)propanoate,
AC1MNGCH,
SCHEMBL15141852,
3-(1H-1,2,3-benzotriazol-1-yl)propionic acid,ethyl ester,
ZINC5325514,
AKOS009029532,
ethyl 3-(benzotriazol-1-yl)propanoate,
1H-Benzotriazole-1-propanoic acid ethyl ester,
Ethyl 3-benzotriazol-1-ylpropanoate,
CID3352341,
|
| Complexity | 247 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.244g/mol |
| Monoisotopic Mass | 219.101g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 57A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number