| CAS Number | 1240526-24-2 |
| Catalog Number | AG01A94Q |
| Chemical Name | Phenyl 1,4-diazepane-1-carboxylate hydrochloride |
| IUPAC Name | phenyl 1,4-diazepane-1-carboxylate;hydrochloride |
| InChI | InChI=1S/C12H16N2O2.ClH/c15-12(14-9-4-7-13-8-10-14)16-11-5-2-1-3-6-11;/h1-3,5-6,13H,4,7-10H2;1H |
| InChI Key | GIEBWDMAORMDPL-UHFFFAOYSA-N |
| MDL Number | MFCD16547641 |
| Molecular Formula | C12H17ClN2O2 |
| Molecular Weight | 256.7286 |
| SMILES | Cl.O=C(N1CCNCCC1)OC1=CC=CC=C1 |
| Synonyms | phenyl 1,4-diazepane-1-carboxylate hydrochloride,
1240526-24-2,
AC1Q3EAD,
NE20046,
EN300-64185,
|
| Complexity | 227 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.098g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.73g/mol |
| Monoisotopic Mass | 256.098g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number