RefChem:1095906
TL;DR: RefChem:1095906 (CAS 13549-21-8) is a chemical compound with molecular formula C23H25BrN2O4S and molecular weight 504.07184 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-(1-bromo-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;(Z)-but-2-enedioic acid
Also Known As: 8-Bromo-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate, Dibenzo(b,f)thiepin, 8-bromo-10,11-dihydro-10-(4-methylpiperazino)-, hydrogen maleate, Piperazine, 1-(8-bromo-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate, Dibenzo(b,f)thiepin, 10,11-dihydro-8-bromo-10-(4-methylpiperazino)-, hydrogen maleate, Piperazine, 1-(8-bromo-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methyl-, maleate (1:1)
Technical Specifications
| Molecular Formula | C23H25BrN2O4S |
| Molecular Weight | 504.07184 g/mol |
| XLogP | 4.1567 |
| Topological Polar Surface Area (TPSA) | 106.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 504.07184 Da |
| Heavy Atoms | 31 |
| Complexity | 518.0 |
| SMILES | CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC=C4Br.C(=C\C(=O)O)\C(=O)O |
| InChIKey | JPNGOBZOWYGRFR-BTJKTKAUSA-N |
Chemical Property Profile of RefChem:1095906
Property Insights of RefChem:1095906
The XLogP value of 4.1567 indicates that RefChem:1095906 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 106.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1095906. Following Lipinski's Rule of Five, RefChem:1095906 has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of RefChem:1095906?
The CAS number of RefChem:1095906 is 13549-21-8.
What is the molecular formula of RefChem:1095906?
The molecular formula of RefChem:1095906 is C23H25BrN2O4S.
What is the molecular weight of RefChem:1095906?
The molecular weight of RefChem:1095906 is 504.07184 g/mol.
Where can I buy RefChem:1095906?
You can request a quote for RefChem:1095906 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:1095906?
Yes, CoreyChem provides custom synthesis services for RefChem:1095906 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.