| CAS Number | 1423037-54-0 |
| Catalog Number | AG009WVU(AGN-PC-0WAC5R) |
| Chemical Name | 7-Bromo-1-butyl-2-methyl-1,3-benzodiazole-5-carbonitrile |
| IUPAC Name | 7-bromo-1-butyl-2-methylbenzimidazole-5-carbonitrile |
| InChI | InChI=1S/C13H14BrN3/c1-3-4-5-17-9(2)16-12-7-10(8-15)6-11(14)13(12)17/h6-7H,3-5H2,1-2H3 |
| InChI Key | MGRNNFSGHAUAKS-UHFFFAOYSA-N |
| MDL Number | MFCD23135972 |
| Molecular Formula | C13H14BrN3 |
| Molecular Weight | 292.1744 |
| SMILES | CCCCn1c(C)nc2c1c(Br)cc(c2)C#N |
| Synonyms | 7-Bromo-1-butyl-2-methyl-1,3-benzodiazole-5-carbonitrile,
1423037-54-0,
ZINC95496093,
V3199,
C13H14BrN3,
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| Complexity | 311 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 291.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 292.18g/mol |
| Monoisotopic Mass | 291.037g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number