RefChem:1095944
TL;DR: RefChem:1095944 (CAS 77810-01-6) is a chemical compound with molecular formula C29H26ClF3N2O4S and molecular weight 590.13 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-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine
Also Known As: C25H22ClF3N2S.C4H4O4.1/2H2O, Piperazine, 1-(8-chloro-3,7-difluoro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-((4-fluorophenyl)methyl)-, (Z)-2-butenedioate, hydrate (2:2:1), C25-H22-Cl-F3-N2-S.C4-H4-O4.1/2H2-O, (E)-but-2-enedioic acid; 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine, RefChem:1095944
| Molecular Formula | C29H26ClF3N2O4S |
|---|---|
| Molecular Weight | 590.13 g/mol |
| LogP | 6.0353 |
| Topological Polar Surface Area | 81.08 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 590.12537 |
| Heavy Atoms | 40 |
| Complexity | 1397.1332 |
Chemical Identifiers
| CAS Number | 77810-01-6 |
|---|---|
| SMILES | C1CN(CCN1CC2=CC=C(C=C2)F)C3CC4=C(C=C(C=C4)F)SC5=CC(=C(C=C35)Cl)F.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095944 (CAS 77810-01-6), with molecular formula C29H26ClF3N2O4S and molecular weight 590.13 g/mol. IUPAC: (E)-but-2-enedioic acid;1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine.
Chemical Property Profile of RefChem:1095944
Property Insights of RefChem:1095944
The XLogP value of 6.0353 indicates that RefChem:1095944 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:1095944. Following Lipinski's Rule of Five, RefChem:1095944 has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1095944?
The CAS number of RefChem:1095944 is 77810-01-6.
What is the molecular formula of RefChem:1095944?
The molecular formula of RefChem:1095944 is C29H26ClF3N2O4S.
What is the molecular weight of RefChem:1095944?
The molecular weight of RefChem:1095944 is 590.13 g/mol.
Where can I buy RefChem:1095944?
You can request a quote for RefChem:1095944 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095944?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095944 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.