IA 4 N-Oxide
TL;DR: IA 4 N-Oxide (CAS 54484-91-2) is a chemical compound with molecular formula C20H22ClN3O2S and molecular weight 403.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[5-chloro-14-[2-(diethylamino)ethyl]-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-10-yl]methanol
Also Known As: IA 4 N-Oxide, IA-4 N-Oxide, 8-Chloro-5-hydroxymethylbenzothiopyranoindazole N-oxide, [5-chloro-14-[2-(diethylamino)ethyl]-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-10-yl]methanol, 2H-(1)Benzothiopyrano(4,3,2-cd)indazole-5-methanol, 8-chloro-2-(2-(diethylamino)ethyl)-, N-oxide
| Molecular Formula | C20H22ClN3O2S |
|---|---|
| Molecular Weight | 403.11 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 79.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 403.11212 |
| Heavy Atoms | 27 |
| Complexity | 512.0 |
Chemical Identifiers
| CAS Number | 54484-91-2 |
|---|---|
| SMILES | CCN(CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl |
| InChIKey | UZIZCDFYYXJCMO-UHFFFAOYSA-N |
Product Overview
IA 4 N-Oxide (CAS 54484-91-2), with molecular formula C20H22ClN3O2S and molecular weight 403.11 g/mol. IUPAC: [5-chloro-14-[2-(diethylamino)ethyl]-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-10-yl]methanol.
Chemical Property Profile of IA 4 N-Oxide
Property Insights of IA 4 N-Oxide
The XLogP value of 4.1 indicates that IA 4 N-Oxide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 79.2 Ų falls within the moderate polarity range, balancing permeability and solubility for IA 4 N-Oxide. Following Lipinski's Rule of Five, IA 4 N-Oxide has 1 hydrogen bond donor(s) and 4 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?
The CAS number of IA 4 N-Oxide is 54484-91-2.
What is the molecular formula of IA 4 N-Oxide?
The molecular formula of IA 4 N-Oxide is C20H22ClN3O2S.
What is the molecular weight of IA 4 N-Oxide?
The molecular weight of IA 4 N-Oxide is 403.11 g/mol.
Where can I buy IA 4 N-Oxide?
You can request a quote for IA 4 N-Oxide 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?
Yes, KEHONG BIO provides custom synthesis services for IA 4 N-Oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.