| CAS Number | 1192191-40-4 |
| Catalog Number | AG019Y6G |
| Chemical Name | 4-(1,4-Diazepan-1-yl)benzonitrile hydrochloride |
| IUPAC Name | 4-(1,4-diazepan-1-yl)benzonitrile;hydrochloride |
| InChI | InChI=1S/C12H15N3.ClH/c13-10-11-2-4-12(5-3-11)15-8-1-6-14-7-9-15;/h2-5,14H,1,6-9H2;1H |
| InChI Key | KPPDYVLUBBQKOX-UHFFFAOYSA-N |
| MDL Number | MFCD14705674 |
| Molecular Formula | C12H16ClN3 |
| Molecular Weight | 237.7285 |
| SMILES | Cl.N#CC1=CC=C(N2CCNCCC2)C=C1 |
| Synonyms | 4-(1,4-diazepan-1-yl)benzonitrile hydrochloride,
1192191-40-4,
EN300-57212,
AC1Q3CEG,
CTK7C7842,
MCULE-6047796950,
NE52838,
|
| Complexity | 235 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 237.103g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 237.731g/mol |
| Monoisotopic Mass | 237.103g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 39.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number