RefChem:1095748
TL;DR: RefChem:1095748 (CAS 59698-54-3) is a chemical compound with molecular formula C31H31N3O8S and molecular weight 605.18 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-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine
Also Known As: 1-(10,11-Dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-pyridinyl)piperazine maleate (1:2), Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-pyridinyl)-, (Z)-2-butenedioate (1:2), (E)-but-2-enedioic acid; 1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine, RefChem:1095748
| Molecular Formula | C31H31N3O8S |
|---|---|
| Molecular Weight | 605.18 g/mol |
| LogP | 4.0758 |
| Topological Polar Surface Area | 168.57 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 605.18317 |
| Heavy Atoms | 43 |
| Complexity | 1404.6193 |
Chemical Identifiers
| CAS Number | 59698-54-3 |
|---|---|
| SMILES | C1N(CCN(C1)C2=CC=CC=N2)C3C4=CC=CC=C4SC5=CC=CC=C5C3.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095748 (CAS 59698-54-3), with molecular formula C31H31N3O8S and molecular weight 605.18 g/mol. IUPAC: bis((E)-but-2-enedioic acid);1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-pyridin-2-ylpiperazine.
Chemical Property Profile of RefChem:1095748
Property Insights of RefChem:1095748
The XLogP value of 4.0758 indicates that RefChem:1095748 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 168.57 Ų indicates high polarity, suggesting RefChem:1095748 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1095748 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:1095748?
The CAS number of RefChem:1095748 is 59698-54-3.
What is the molecular formula of RefChem:1095748?
The molecular formula of RefChem:1095748 is C31H31N3O8S.
What is the molecular weight of RefChem:1095748?
The molecular weight of RefChem:1095748 is 605.18 g/mol.
Where can I buy RefChem:1095748?
You can request a quote for RefChem:1095748 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095748?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095748 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.