AC1O55EE
4-methylbenzenesulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
Also Known As: EINECS 257-164-3|2,3,4,6,7,8,9,10-Octahydropyrimido(1,2-a)azepinium (p-tolylsulphonate)|4-methylbenzenesulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium|4-methylbenzenesulfonate; 2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CAS: 51376-18-2
| Molecular Formula | C16H24N2O3S |
|---|---|
| Molecular Weight | 324.15076 g/mol |
| LogP | 1.86382 |
| Topological Polar Surface Area | 72.24 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 324.15076 |
| Monoisotopic Mass | 324.15076 |
| Heavy Atoms | 22 |
| Complexity | 603.29596 |
Chemical Identifiers
| CAS Number | 51376-18-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CCC2=[N+](CC1)CCCN2 |
Product Overview
AC1O55EE (CAS 51376-18-2), with molecular formula C16H24N2O3S and molecular weight 324.15076 g/mol. IUPAC: 4-methylbenzenesulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
View MSDS →
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