RefChem:1095930
(E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
Also Known As: Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-(4-methoxyphenyl)ethyl)-,(Z)-2-butenedioate (1:1)|(E)-but-2-enedioic acid; 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CAS: 59698-61-2
| Molecular Formula | C31H33ClN2O5S |
|---|---|
| Molecular Weight | 580.1799 g/mol |
| LogP | 5.6691 |
| Topological Polar Surface Area | 90.31 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 580.1799 |
| Monoisotopic Mass | 580.1799 |
| Heavy Atoms | 40 |
| Complexity | 1323.8073 |
Chemical Identifiers
| CAS Number | 59698-61-2 |
|---|---|
| SMILES | COC1=CC=C(C=C1)CCN2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095930 (CAS 59698-61-2), with molecular formula C31H33ClN2O5S and molecular weight 580.1799 g/mol. IUPAC: (E)-but-2-enedioic acid;1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-methoxyphenyl)ethyl]piperazine.
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.
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