| CAS Number | 1423037-23-3 |
| Catalog Number | AG009WYO(AGN-PC-0WAE2G) |
| Chemical Name | Methyl 7-bromo-1-ethyl-1,3-benzodiazole-5-carboxylate |
| IUPAC Name | methyl 7-bromo-1-ethylbenzimidazole-5-carboxylate |
| InChI | InChI=1S/C11H11BrN2O2/c1-3-14-6-13-9-5-7(11(15)16-2)4-8(12)10(9)14/h4-6H,3H2,1-2H3 |
| InChI Key | BVADHESRDLHLAT-UHFFFAOYSA-N |
| MDL Number | MFCD23135964 |
| Molecular Formula | C11H11BrN2O2 |
| Molecular Weight | 283.1212 |
| SMILES | COC(=O)c1cc(Br)c2c(c1)ncn2CC |
| Synonyms | Methyl 7-bromo-1-ethyl-1,3-benzodiazole-5-carboxylate,
1423037-23-3,
ZINC95496080,
V3182,
C11H11BrN2O2,
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| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 283.125g/mol |
| Monoisotopic Mass | 282g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
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