IA-3 N-oxide methanesulfonate
TL;DR: IA-3 N-oxide methanesulfonate (CAS 60666-35-5) is a chemical compound with molecular formula C21H26ClN3O4S2 and molecular weight 483.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(5-chloro-10-methyl-15-oxido-8-thia-14-aza-15-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethyl-diethylazanium;methanesulfonate
Also Known As: IA-3 N-oxide methanesulfonate, 2H-(1)Benzothiopyrano(4,3,2-cd)indazole-2-ethanamine, 8-chloro-N,N-diethyl-5-methyl-, N-oxide,monomethanesulfonate, 2-(8-Chloro-5-methyl-1-oxo-2H-1lambda~5~-[1]benzothiopyrano[4,3,2-cd]indazol-2-yl)-N,N-diethylethan-1-aminium methanesulfonate, 2H-[1]Benzothiopyrano[4,3,2-cd]indazole-2-ethanamine, 8-chloro-N,N-diethyl-5-methyl-, N-oxide, monomethanesulfonate
| Molecular Formula | C21H26ClN3O4S2 |
|---|---|
| Molecular Weight | 483.11 g/mol |
| LogP | 2.45 |
| Topological Polar Surface Area | 126.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 483.10532 |
| Heavy Atoms | 31 |
| Complexity | 573.0 |
Chemical Identifiers
| CAS Number | 60666-35-5 |
|---|---|
| SMILES | CC[NH+](CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl.CS(=O)(=O)[O-] |
| InChIKey | WARNHTGIRQCHIB-UHFFFAOYSA-N |
Product Overview
IA-3 N-oxide methanesulfonate (CAS 60666-35-5), with molecular formula C21H26ClN3O4S2 and molecular weight 483.11 g/mol. IUPAC: 2-(5-chloro-10-methyl-15-oxido-8-thia-14-aza-15-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethyl-diethylazanium;methanesulfonate.
Chemical Property Profile of IA-3 N-oxide methanesulfonate
Property Insights of IA-3 N-oxide methanesulfonate
The XLogP value of 2.45 suggests moderate lipophilicity, balancing water solubility and membrane permeability for IA-3 N-oxide methanesulfonate. The TPSA of 126.0 Ų falls within the moderate polarity range, balancing permeability and solubility for IA-3 N-oxide methanesulfonate. Following Lipinski's Rule of Five, IA-3 N-oxide methanesulfonate has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of IA-3 N-oxide methanesulfonate?
The CAS number of IA-3 N-oxide methanesulfonate is 60666-35-5.
What is the molecular formula of IA-3 N-oxide methanesulfonate?
The molecular formula of IA-3 N-oxide methanesulfonate is C21H26ClN3O4S2.
What is the molecular weight of IA-3 N-oxide methanesulfonate?
The molecular weight of IA-3 N-oxide methanesulfonate is 483.11 g/mol.
Where can I buy IA-3 N-oxide methanesulfonate?
You can request a quote for IA-3 N-oxide methanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for IA-3 N-oxide methanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for IA-3 N-oxide methanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.