RefChem:1095929
TL;DR: RefChem:1095929 (CAS 77603-01-1) is a chemical compound with molecular formula C34H34ClFN2O8S2 and molecular weight 716.14 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-[2-(4-fluorophenyl)sulfanylethyl]piperazine
Also Known As: VUFB-12,334, Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-(4-fluorophenyl)thio)ethyl)-, (Z)-2-butenedioate (1:2), (E)-but-2-enedioic acid; 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine, but-2-enedioic acid; 1-(8-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine, RefChem:1095929
| Molecular Formula | C34H34ClFN2O8S2 |
|---|---|
| Molecular Weight | 716.14 g/mol |
| LogP | 6.061 |
| Topological Polar Surface Area | 155.68 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 716.14294 |
| Heavy Atoms | 48 |
| Complexity | 1563.5691 |
Chemical Identifiers
| CAS Number | 77603-01-1 |
|---|---|
| SMILES | C1N(CCN(C1)C2C3=C(SC4=CC=CC=C4C2)C=CC(=C3)Cl)CCSC5=CC=C(C=C5)F.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095929 (CAS 77603-01-1), with molecular formula C34H34ClFN2O8S2 and molecular weight 716.14 g/mol. IUPAC: bis((E)-but-2-enedioic acid);1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine.
Chemical Property Profile of RefChem:1095929
Property Insights of RefChem:1095929
The XLogP value of 6.061 indicates that RefChem:1095929 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 155.68 Ų indicates high polarity, suggesting RefChem:1095929 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1095929 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:1095929?
The CAS number of RefChem:1095929 is 77603-01-1.
What is the molecular formula of RefChem:1095929?
The molecular formula of RefChem:1095929 is C34H34ClFN2O8S2.
What is the molecular weight of RefChem:1095929?
The molecular weight of RefChem:1095929 is 716.14 g/mol.
Where can I buy RefChem:1095929?
You can request a quote for RefChem:1095929 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095929?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095929 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.