| CAS Number | 1420800-14-1 |
| Catalog Number | AG009WT5(AGN-PC-0WAE2K) |
| Chemical Name | Methyl 7-bromo-1-methyl-1,2,3-benzotriazole-5-carboxylate |
| IUPAC Name | methyl 7-bromo-1-methylbenzotriazole-5-carboxylate |
| InChI | InChI=1S/C9H8BrN3O2/c1-13-8-6(10)3-5(9(14)15-2)4-7(8)11-12-13/h3-4H,1-2H3 |
| InChI Key | NHALTCGLXRMQNZ-UHFFFAOYSA-N |
| MDL Number | MFCD22689137 |
| Molecular Formula | C9H8BrN3O2 |
| Molecular Weight | 270.0827 |
| SMILES | COC(=O)c1cc(Br)c2c(c1)nnn2C |
| Synonyms | Methyl 7-bromo-1-methyl-1,2,3-benzotriazole-5-carboxylate,
1420800-14-1,
SCHEMBL17113424,
ZINC95496078,
V3139,
7-Bromo-1-methyl-1H-benzotriazole-5-carboxylic acid methyl ester,
Methyl 7-bromo-1-methyl-1H-benzo[d][1,2,3]triazole-5-carboxylate,
C9H8BrN3O2,
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| Complexity | 264 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.98g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 270.086g/mol |
| Monoisotopic Mass | 268.98g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 57A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
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