| CAS Number | 1820666-72-5 |
| Catalog Number | AG00I0QP |
| Chemical Name | Ethyl 7-bromo-1-propyl-1,3-benzodiazole-5-carboxylate |
| IUPAC Name | ethyl 7-bromo-1-propylbenzimidazole-5-carboxylate |
| InChI | InChI=1S/C13H15BrN2O2/c1-3-5-16-8-15-11-7-9(13(17)18-4-2)6-10(14)12(11)16/h6-8H,3-5H2,1-2H3 |
| InChI Key | FSHRTZORWYXYAO-UHFFFAOYSA-N |
| MDL Number | MFCD25953933 |
| Molecular Formula | C13H15BrN2O2 |
| Molecular Weight | 311.1744 |
| SMILES | CCOC(=O)c1cc(Br)c2c(c1)ncn2CCC |
| Synonyms | Ethyl 7-bromo-1-propyl-1,3-benzodiazole-5-carboxylate,
1820666-72-5,
ZINC95496127,
Y2928,
Ethyl 7-bromo-1-propyl-1H-benzo[d]imidazole-5-carboxylate,
C13H15BrN2O2,
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| Complexity | 301 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 310.032g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 311.179g/mol |
| Monoisotopic Mass | 310.032g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 44.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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Certificate of Analysis
Lot Number