| CAS Number | 864296-24-2 |
| Catalog Number | AG019SC7 |
| Chemical Name | 3-Chloro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile |
| IUPAC Name | 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile |
| InChI | InChI=1S/C13H16ClN3/c1-16-5-2-6-17(8-7-16)13-4-3-11(10-15)9-12(13)14/h3-4,9H,2,5-8H2,1H3 |
| InChI Key | PEIQRDFWKKDICG-UHFFFAOYSA-N |
| MDL Number | MFCD17429377 |
| Molecular Formula | C13H16ClN3 |
| Molecular Weight | 249.7392 |
| SMILES | CN1CCN(C2=C(Cl)C=C(C#N)C=C2)CCC1 |
| Synonyms | 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzonitrile,
864296-24-2,
SCHEMBL580635,
ZINC62793617,
AKOS006193034,
MCULE-4605718498,
NE27802,
EN300-93099,
Z1267773828,
|
| Complexity | 298 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.103g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.742g/mol |
| Monoisotopic Mass | 249.103g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 30.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number