IA-4 N-Oxide methanesulfonate
TL;DR: IA-4 N-Oxide methanesulfonate (CAS 60666-36-6) is a chemical compound with molecular formula C21H26ClN3O5S2 and molecular weight 499.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[5-chloro-10-(hydroxymethyl)-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-4 N-Oxide methanesulfonate, 2H-(1)Benzothiopyrano(4,3,2-cd)indazole-5-methanol, 8-chloro-2-(2-(diethylamino)ethyl)-, N-oxide, monomethanesulfonate (salt), 2-[8-Chloro-5-(hydroxymethyl)-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-5-methanol, 8-chloro-2-[2-(diethylamino)ethyl]-, N-oxide, monomethannesulfonate (salt)
| Molecular Formula | C21H26ClN3O5S2 |
|---|---|
| Molecular Weight | 499.10 g/mol |
| LogP | 1.64 |
| Topological Polar Surface Area | 146.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 499.10025 |
| Heavy Atoms | 32 |
| Complexity | 591.0 |
Chemical Identifiers
| CAS Number | 60666-36-6 |
|---|---|
| SMILES | CC[NH+](CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl.CS(=O)(=O)[O-] |
| InChIKey | FCSYJLCVFKBMAO-UHFFFAOYSA-N |
Product Overview
IA-4 N-Oxide methanesulfonate (CAS 60666-36-6), with molecular formula C21H26ClN3O5S2 and molecular weight 499.10 g/mol. IUPAC: 2-[5-chloro-10-(hydroxymethyl)-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-4 N-Oxide methanesulfonate
Property Insights of IA-4 N-Oxide methanesulfonate
The XLogP value of 1.64 suggests moderate lipophilicity, balancing water solubility and membrane permeability for IA-4 N-Oxide methanesulfonate. The TPSA of 146.0 Ų indicates high polarity, suggesting IA-4 N-Oxide methanesulfonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, IA-4 N-Oxide methanesulfonate has 2 hydrogen bond donor(s) and 6 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-4 N-Oxide methanesulfonate?
The CAS number of IA-4 N-Oxide methanesulfonate is 60666-36-6.
What is the molecular formula of IA-4 N-Oxide methanesulfonate?
The molecular formula of IA-4 N-Oxide methanesulfonate is C21H26ClN3O5S2.
What is the molecular weight of IA-4 N-Oxide methanesulfonate?
The molecular weight of IA-4 N-Oxide methanesulfonate is 499.10 g/mol.
Where can I buy IA-4 N-Oxide methanesulfonate?
You can request a quote for IA-4 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-4 N-Oxide methanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for IA-4 N-Oxide methanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.