| CAS Number | 1820686-35-8 |
| Catalog Number | AG00I0UX |
| Chemical Name | Methyl 7-bromo-1-propyl-1,2,3-benzotriazole-5-carboxylate |
| IUPAC Name | methyl 7-bromo-1-propylbenzotriazole-5-carboxylate |
| InChI | InChI=1S/C11H12BrN3O2/c1-3-4-15-10-8(12)5-7(11(16)17-2)6-9(10)13-14-15/h5-6H,3-4H2,1-2H3 |
| InChI Key | IRHLXLCISZWPBV-UHFFFAOYSA-N |
| MDL Number | MFCD25953926 |
| Molecular Formula | C11H12BrN3O2 |
| Molecular Weight | 298.1359 |
| SMILES | CCCn1nnc2c1c(Br)cc(c2)C(=O)OC |
| Synonyms | 1820686-35-8,
Methyl 7-bromo-1-propyl-1,2,3-benzotriazole-5-carboxylate,
Methyl 7-bromo-1-propyl-1H-benzo[d][1,2,3]triazole-5-carboxylate,
ZINC95496112,
Y2947,
C11H12BrN3O2,
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| Complexity | 290 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 297.011g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.14g/mol |
| Monoisotopic Mass | 297.011g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 57A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number