RefChem:1095909
TL;DR: RefChem:1095909 (CAS 77795-78-9) is a chemical compound with molecular formula C30H29ClF2N2O4S2 and molecular weight 618.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine
Also Known As: Piperazine, 1-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-4-(2-((4-fluorophenyl)thio)ethyl)-, (Z)-2-butenedioate (1:1), (E)-but-2-enedioic acid; 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine, RefChem:1095909
| Molecular Formula | C30H29ClF2N2O4S2 |
|---|---|
| Molecular Weight | 618.12 g/mol |
| LogP | 6.4883 |
| Topological Polar Surface Area | 81.08 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 618.12256 |
| Heavy Atoms | 41 |
| Complexity | 1383.7386 |
Chemical Identifiers
| CAS Number | 77795-78-9 |
|---|---|
| SMILES | C1CN(CCN1CCSC2=CC=C(C=C2)F)C3CC4=C(C=C(C=C4)F)SC5=C3C=C(C=C5)Cl.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095909 (CAS 77795-78-9), with molecular formula C30H29ClF2N2O4S2 and molecular weight 618.12 g/mol. IUPAC: (E)-but-2-enedioic acid;1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine.
Chemical Property Profile of RefChem:1095909
Property Insights of RefChem:1095909
The XLogP value of 6.4883 indicates that RefChem:1095909 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.08 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1095909. Following Lipinski's Rule of Five, RefChem:1095909 has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1095909?
The CAS number of RefChem:1095909 is 77795-78-9.
What is the molecular formula of RefChem:1095909?
The molecular formula of RefChem:1095909 is C30H29ClF2N2O4S2.
What is the molecular weight of RefChem:1095909?
The molecular weight of RefChem:1095909 is 618.12 g/mol.
Where can I buy RefChem:1095909?
You can request a quote for RefChem:1095909 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095909?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095909 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.