Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate
TL;DR: Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate (CAS 87245-48-5) is a chemical compound with molecular formula C21H26ClN5O6S3 and molecular weight 575.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid
Also Known As: Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate, Dibenzo -1,2,4-triazolo thiazepine,6-chloro-3- -,dimethanesulfonate, Methanesulfonic acid--6-chloro-3-(4-methylpiperazin-1-yl)dibenzo[b,f][1,2,4]triazolo[4,3-d][1,4]thiazepine (2/1), RefChem:337135
| Molecular Formula | C21H26ClN5O6S3 |
|---|---|
| Molecular Weight | 575.07 g/mol |
| LogP | 2.8121 |
| Topological Polar Surface Area | 145.93 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 1 |
| Exact Mass | 575.07336 |
| Heavy Atoms | 36 |
| Complexity | 1391.9694 |
Chemical Identifiers
| CAS Number | 87245-48-5 |
|---|---|
| SMILES | CN1CCN(CC1)C2=NN=C3N2C4=C(C=CC(=C4)Cl)SC5=CC=CC=C53.CS(=O)(=O)O.CS(=O)(=O)O |
Product Overview
Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate (CAS 87245-48-5), with molecular formula C21H26ClN5O6S3 and molecular weight 575.07 g/mol. IUPAC: 17-chloro-3-(4-methylpiperazin-1-yl)-13-thia-2,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaene;methanesulfonic acid.
Chemical Property Profile of Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate
Property Insights of Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate
The XLogP value of 2.8121 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate. The TPSA of 145.93 Ų indicates high polarity, suggesting Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate?
The CAS number of Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate is 87245-48-5.
What is the molecular formula of Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate?
The molecular formula of Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate is C21H26ClN5O6S3.
What is the molecular weight of Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate?
The molecular weight of Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate is 575.07 g/mol.
Where can I buy Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate?
You can request a quote for Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for Dibenzo(b,f)-1,2,4-triazolo(4,3-d)(1,4)thiazepine, 6-chloro-3-(4-methyl-1-piperazinyl)-, dimethanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.