RefChem:1095936
TL;DR: RefChem:1095936 (CAS 55326-13-1) is a chemical compound with molecular formula C31H30ClN3O8S and molecular weight 639.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis((E)-but-2-enedioic acid);1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-4-ylpiperazine
Also Known As: 1-(8-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(4-pyridinyl)piperazine maleate (1:2), Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(4-pyridinyl)-, (Z)-2-butenedioate (1:2), (E)-but-2-enedioic acid; 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-4-ylpiperazine, RefChem:1095936
| Molecular Formula | C31H30ClN3O8S |
|---|---|
| Molecular Weight | 639.14 g/mol |
| LogP | 4.7292 |
| Topological Polar Surface Area | 168.57 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 639.1442 |
| Heavy Atoms | 44 |
| Complexity | 1459.3077 |
Chemical Identifiers
| CAS Number | 55326-13-1 |
|---|---|
| SMILES | C1N(CCN(C1)C2=CC=NC=C2)C3C4=C(SC5=CC=CC=C5C3)C=CC(=C4)Cl.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095936 (CAS 55326-13-1), with molecular formula C31H30ClN3O8S and molecular weight 639.14 g/mol. IUPAC: bis((E)-but-2-enedioic acid);1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-4-ylpiperazine.
Chemical Property Profile of RefChem:1095936
Property Insights of RefChem:1095936
The XLogP value of 4.7292 indicates that RefChem:1095936 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 168.57 Ų indicates high polarity, suggesting RefChem:1095936 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1095936 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 RefChem:1095936?
The CAS number of RefChem:1095936 is 55326-13-1.
What is the molecular formula of RefChem:1095936?
The molecular formula of RefChem:1095936 is C31H30ClN3O8S.
What is the molecular weight of RefChem:1095936?
The molecular weight of RefChem:1095936 is 639.14 g/mol.
Where can I buy RefChem:1095936?
You can request a quote for RefChem:1095936 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095936?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095936 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.