1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2)
TL;DR: 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2) (CAS 21699-91-2) is a chemical compound with molecular formula C23H28N2O9S and molecular weight 508.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((Z)-but-2-enedioic acid);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one
Also Known As: 3,4-Dihydro-4-(4-methyl-1-piperazinyl)-1-benzothiepin-5(2H)-one maleate (1:2), 1-BENZOTHIEPIN-5(2H)-ONE, 3,4-DIHYDRO-4-(4-METHYL-1-PIPERAZINYL)-, MALEATE (1:2), 4-(4-Methylpiperazino)-2,3,4,5-tetrahydro-1-benzothiepin-5-one bis(hydrogen maleate), (Z)-but-2-enedioic acid; 4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one, RefChem:1054913
| Molecular Formula | C23H28N2O9S |
|---|---|
| Molecular Weight | 508.15 g/mol |
| LogP | 1.4047 |
| Topological Polar Surface Area | 172.75 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 508.15155 |
| Heavy Atoms | 35 |
| Complexity | 903.4936 |
Chemical Identifiers
| CAS Number | 21699-91-2 |
|---|---|
| SMILES | CN1CCN(CC1)C2C(=O)C3=CC=CC=C3SCC2.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O |
Product Overview
1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2) (CAS 21699-91-2), with molecular formula C23H28N2O9S and molecular weight 508.15 g/mol. IUPAC: bis((Z)-but-2-enedioic acid);4-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzothiepin-5-one.
Chemical Property Profile of 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2)
Property Insights of 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2)
The XLogP value of 1.4047 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2). The TPSA of 172.75 Ų indicates high polarity, suggesting 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2) has 4 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2)?
The CAS number of 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2) is 21699-91-2.
What is the molecular formula of 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2)?
The molecular formula of 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2) is C23H28N2O9S.
What is the molecular weight of 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2)?
The molecular weight of 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2) is 508.15 g/mol.
Where can I buy 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2)?
You can request a quote for 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2)?
Yes, KEHONG BIO provides custom synthesis services for 1-Benzothiepin-5(2H)-one, 3,4-dihydro-4-(4-methyl-1-piperazinyl)-, maleate (1:2) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.