| CAS Number | 1423037-29-9 |
| Catalog Number | AG009WYP(AGN-PC-0WAE2H) |
| Chemical Name | Methyl 7-bromo-1-ethyl-2-methyl-1,3-benzodiazole-5-carboxylate |
| IUPAC Name | methyl 7-bromo-1-ethyl-2-methylbenzimidazole-5-carboxylate |
| InChI | InChI=1S/C12H13BrN2O2/c1-4-15-7(2)14-10-6-8(12(16)17-3)5-9(13)11(10)15/h5-6H,4H2,1-3H3 |
| InChI Key | RMRHESPOOYBRBD-UHFFFAOYSA-N |
| MDL Number | MFCD23135965 |
| Molecular Formula | C12H13BrN2O2 |
| Molecular Weight | 297.1478 |
| SMILES | COC(=O)c1cc(Br)c2c(c1)nc(n2CC)C |
| Synonyms | Methyl 7-bromo-1-ethyl-2-methyl-1,3-benzodiazole-5-carboxylate,
1423037-29-9,
ZINC95496081,
AKOS026673355,
V3186,
C12H13BrN2O2,
|
| Complexity | 300 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 296.016g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 297.152g/mol |
| Monoisotopic Mass | 296.016g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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