VUFB-12,331
TL;DR: VUFB-12,331 (CAS 77602-96-1) is a chemical compound with molecular formula C27H32ClFN2O6S3 and molecular weight 630.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine;methanesulfonic acid
Also Known As: VUFB-12,331, 2-Chloro-11-(4-(4-fluorobenzyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin dimethanesulfonate, Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-((4-fluorophenyl)methyl)-, dimethanesulfonate, dihydrate, 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine; methanesulfonic acid, Methanesulfonic acid--1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-[(4-fluorophenyl)methyl]piperazine (2/1)
| Molecular Formula | C27H32ClFN2O6S3 |
|---|---|
| Molecular Weight | 630.11 g/mol |
| LogP | 5.0533 |
| Topological Polar Surface Area | 115.22 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 630.1095 |
| Heavy Atoms | 40 |
| Complexity | 1450.9033 |
Chemical Identifiers
| CAS Number | 77602-96-1 |
|---|---|
| SMILES | CS(=O)(=O)O.CS(=O)(=O)O.C1CN(CCN1CC2=CC=C(C=C2)F)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl |
Product Overview
VUFB-12,331 (CAS 77602-96-1), with molecular formula C27H32ClFN2O6S3 and molecular weight 630.11 g/mol. IUPAC: 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine;methanesulfonic acid.
Chemical Property Profile of VUFB-12,331
Property Insights of VUFB-12,331
The XLogP value of 5.0533 indicates that VUFB-12,331 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.22 Ų falls within the moderate polarity range, balancing permeability and solubility for VUFB-12,331. Following Lipinski's Rule of Five, VUFB-12,331 has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of VUFB-12,331?
The CAS number of VUFB-12,331 is 77602-96-1.
What is the molecular formula of VUFB-12,331?
The molecular formula of VUFB-12,331 is C27H32ClFN2O6S3.
What is the molecular weight of VUFB-12,331?
The molecular weight of VUFB-12,331 is 630.11 g/mol.
Where can I buy VUFB-12,331?
You can request a quote for VUFB-12,331 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for VUFB-12,331?
Yes, KEHONG BIO provides custom synthesis services for VUFB-12,331 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.