| CAS Number | 1092286-70-8 |
| Catalog Number | AG01EL9C |
| Chemical Name | Methyl 2-bromo-1H-benzimidazole-6-carboxylate |
| IUPAC Name | methyl 2-bromo-3H-benzimidazole-5-carboxylate |
| InChI | InChI=1S/C9H7BrN2O2/c1-14-8(13)5-2-3-6-7(4-5)12-9(10)11-6/h2-4H,1H3,(H,11,12) |
| InChI Key | SJQDLFZJEDNQNL-UHFFFAOYSA-N |
| MDL Number | MFCD13176842 |
| Molecular Formula | C9H7BrN2O2 |
| Molecular Weight | 255.0681 |
| SMILES | O=C(C1=CC=C2N=C(Br)NC2=C1)OC |
| Synonyms | 1092286-70-8,
ZINC26507076,
Methyl 2-bromo-1H-benzimidazole-5-carboxylate,
methyl 2-bromo-1H-1,3-benzodiazole-6-carboxylate,
1h-benzimidazole-6-carboxylic acid,2-bromo-,methyl ester,
methyl 2-bromo-1H-benzo[d]imidazole-6-carboxylate,
|
| Complexity | 237 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 255.071g/mol |
| Monoisotopic Mass | 253.969g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number