1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1)
TL;DR: 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1) (CAS 77795-82-5) is a chemical compound with molecular formula C32H31ClF2N2O5S and molecular weight 628.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3-chloro-9-fluoro-7-piperazin-1-ium-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-(4-fluorophenyl)butan-1-one;(Z)-4-hydroxy-4-oxobut-2-enoate
Also Known As: 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1), 1-BUTANONE, 4-(4-(8-CHLORO-10,11-DIHYDRO-3-FLUORODIBENZO(b,f)THIEPIN-10-YL)-1-PI, 4-(3-chloro-9-fluoro-7-piperazin-1-ium-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-(4-fluorophenyl)butan-1-one; (Z)-4-hydroxy-4-oxobut-2-enoate, RefChem:1055131
| Molecular Formula | C32H31ClF2N2O5S |
|---|---|
| Molecular Weight | 628.16 g/mol |
| LogP | 3.959 |
| Topological Polar Surface Area | 110.97 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 628.161 |
| Heavy Atoms | 43 |
| Complexity | 1494.338 |
Chemical Identifiers
| CAS Number | 77795-82-5 |
|---|---|
| SMILES | C1C[NH+](CCN1)C2=C3CC(C4=C(C=CC(=C4)Cl)SC3=CC(=C2)F)CCCC(=O)C5=CC=C(C=C5)F.C(=C\C(=O)[O-])\C(=O)O |
Product Overview
1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1) (CAS 77795-82-5), with molecular formula C32H31ClF2N2O5S and molecular weight 628.16 g/mol. IUPAC: 4-(3-chloro-9-fluoro-7-piperazin-1-ium-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-(4-fluorophenyl)butan-1-one;(Z)-4-hydroxy-4-oxobut-2-enoate.
Chemical Property Profile of 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1)
Property Insights of 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1)
The XLogP value of 3.959 indicates that 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 110.97 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1). Following Lipinski's Rule of Five, 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1) has 3 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 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1)?
The CAS number of 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1) is 77795-82-5.
What is the molecular formula of 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1)?
The molecular formula of 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1) is C32H31ClF2N2O5S.
What is the molecular weight of 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1)?
The molecular weight of 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1) is 628.16 g/mol.
Where can I buy 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1)?
You can request a quote for 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1)?
Yes, KEHONG BIO provides custom synthesis services for 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.