RefChem:1093813
bis((E)-but-2-enedioic acid);3-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate
Also Known As: Octanoic acid, 3-(4-(7,8-dichloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)propyl ester, (Z)-2-butenedioate (1:2)|(E)-but-2-enedioic acid; 3-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate
CAS: 60811-00-9
| Molecular Formula | C37H46Cl2N2O10S |
|---|---|
| Molecular Weight | 780.22504 g/mol |
| LogP | 7.0768 |
| Topological Polar Surface Area | 181.98 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 15 |
| Exact Mass | 780.22504 |
| Monoisotopic Mass | 780.22504 |
| Heavy Atoms | 52 |
| Complexity | 1494.8818 |
Chemical Identifiers
| CAS Number | 60811-00-9 |
|---|---|
| SMILES | CCCCCCCC(=O)OCCCN1CCN(CC1)C2C3=CC(=C(C=C3SC4=CC=CC=C4C2)Cl)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1093813 (CAS 60811-00-9), with molecular formula C37H46Cl2N2O10S and molecular weight 780.22504 g/mol. IUPAC: bis((E)-but-2-enedioic acid);3-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate.
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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